Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation
Aqueous oxidative degradation mechanism of three forms of ciprofloxacin (CIP) involving hydroxyl ( OH) and sulfate radicals (SO4 −) was investigated by performing density functional theory (DFT) calculation at the M06-2X/6–311 + G(d,p)...
Ausführliche Beschreibung
Autor*in: |
Wang, Yan [verfasserIn] Zeng, Xiaolan [verfasserIn] Meng, Yu [verfasserIn] |
---|
Format: |
E-Artikel |
---|---|
Sprache: |
Englisch |
Erschienen: |
2021 |
---|
Schlagwörter: |
---|
Übergeordnetes Werk: |
Enthalten in: Computational and theoretical chemistry - New York, NY [u.a.] : Elsevier, 2011, 1204 |
---|---|
Übergeordnetes Werk: |
volume:1204 |
DOI / URN: |
10.1016/j.comptc.2021.113427 |
---|
Katalog-ID: |
ELV006635865 |
---|
LEADER | 01000caa a22002652 4500 | ||
---|---|---|---|
001 | ELV006635865 | ||
003 | DE-627 | ||
005 | 20230524121925.0 | ||
007 | cr uuu---uuuuu | ||
008 | 230505s2021 xx |||||o 00| ||eng c | ||
024 | 7 | |a 10.1016/j.comptc.2021.113427 |2 doi | |
035 | |a (DE-627)ELV006635865 | ||
035 | |a (ELSEVIER)S2210-271X(21)00285-1 | ||
040 | |a DE-627 |b ger |c DE-627 |e rda | ||
041 | |a eng | ||
082 | 0 | 4 | |a 540 |q DE-600 |
100 | 1 | |a Wang, Yan |e verfasserin |4 aut | |
245 | 1 | 0 | |a Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation |
264 | 1 | |c 2021 | |
336 | |a nicht spezifiziert |b zzz |2 rdacontent | ||
337 | |a Computermedien |b c |2 rdamedia | ||
338 | |a Online-Ressource |b cr |2 rdacarrier | ||
520 | |a Aqueous oxidative degradation mechanism of three forms of ciprofloxacin (CIP) involving hydroxyl ( OH) and sulfate radicals (SO4 −) was investigated by performing density functional theory (DFT) calculation at the M06-2X/6–311 + G(d,p) level. The computational results indicated that hydrogen abstraction (HA) pathways occurring on piperazine ring were the most favorable in all plausible parallel channels. Electron transfer (ET) reactions between CIP and OH (SO4 −) were impossible to occur. HA reactivities correlated well with the involved CH bond lengths and atomic charges of the abstracted H atoms. Compared with OH, SO4 − was a stronger oxidant in degrading CIP. Piperazine ring cleavage was the main pathway in the early stage of CIP degradation involving OH (SO4 −). Dissolved oxygen in water and water molecules could play significant roles in the oxidative degradation of CIP. | ||
650 | 4 | |a Ciprofloxacin (CIP) | |
650 | 4 | |a Hydroxyl radical | |
650 | 4 | |a Sulfate radical | |
650 | 4 | |a Degradation mechanism | |
650 | 4 | |a Density functional theory | |
700 | 1 | |a Zeng, Xiaolan |e verfasserin |4 aut | |
700 | 1 | |a Meng, Yu |e verfasserin |4 aut | |
773 | 0 | 8 | |i Enthalten in |t Computational and theoretical chemistry |d New York, NY [u.a.] : Elsevier, 2011 |g 1204 |h Online-Ressource |w (DE-627)642889465 |w (DE-600)2587365-9 |w (DE-576)335781446 |x 2210-271X |7 nnns |
773 | 1 | 8 | |g volume:1204 |
912 | |a GBV_USEFLAG_U | ||
912 | |a SYSFLAG_U | ||
912 | |a GBV_ELV | ||
912 | |a GBV_ILN_20 | ||
912 | |a GBV_ILN_22 | ||
912 | |a GBV_ILN_23 | ||
912 | |a GBV_ILN_24 | ||
912 | |a GBV_ILN_31 | ||
912 | |a GBV_ILN_32 | ||
912 | |a GBV_ILN_40 | ||
912 | |a GBV_ILN_60 | ||
912 | |a GBV_ILN_62 | ||
912 | |a GBV_ILN_63 | ||
912 | |a GBV_ILN_65 | ||
912 | |a GBV_ILN_69 | ||
912 | |a GBV_ILN_70 | ||
912 | |a GBV_ILN_73 | ||
912 | |a GBV_ILN_74 | ||
912 | |a GBV_ILN_90 | ||
912 | |a GBV_ILN_95 | ||
912 | |a GBV_ILN_100 | ||
912 | |a GBV_ILN_101 | ||
912 | |a GBV_ILN_105 | ||
912 | |a GBV_ILN_110 | ||
912 | |a GBV_ILN_150 | ||
912 | |a GBV_ILN_151 | ||
912 | |a GBV_ILN_224 | ||
912 | |a GBV_ILN_370 | ||
912 | |a GBV_ILN_602 | ||
912 | |a GBV_ILN_702 | ||
912 | |a GBV_ILN_2003 | ||
912 | |a GBV_ILN_2004 | ||
912 | |a GBV_ILN_2005 | ||
912 | |a GBV_ILN_2008 | ||
912 | |a GBV_ILN_2011 | ||
912 | |a GBV_ILN_2014 | ||
912 | |a GBV_ILN_2015 | ||
912 | |a GBV_ILN_2020 | ||
912 | |a GBV_ILN_2021 | ||
912 | |a GBV_ILN_2025 | ||
912 | |a GBV_ILN_2027 | ||
912 | |a GBV_ILN_2034 | ||
912 | |a GBV_ILN_2038 | ||
912 | |a GBV_ILN_2044 | ||
912 | |a GBV_ILN_2048 | ||
912 | |a GBV_ILN_2049 | ||
912 | |a GBV_ILN_2050 | ||
912 | |a GBV_ILN_2056 | ||
912 | |a GBV_ILN_2059 | ||
912 | |a GBV_ILN_2061 | ||
912 | |a GBV_ILN_2064 | ||
912 | |a GBV_ILN_2065 | ||
912 | |a GBV_ILN_2068 | ||
912 | |a GBV_ILN_2088 | ||
912 | |a GBV_ILN_2111 | ||
912 | |a GBV_ILN_2112 | ||
912 | |a GBV_ILN_2113 | ||
912 | |a GBV_ILN_2118 | ||
912 | |a GBV_ILN_2122 | ||
912 | |a GBV_ILN_2129 | ||
912 | |a GBV_ILN_2143 | ||
912 | |a GBV_ILN_2147 | ||
912 | |a GBV_ILN_2148 | ||
912 | |a GBV_ILN_2152 | ||
912 | |a GBV_ILN_2153 | ||
912 | |a GBV_ILN_2190 | ||
912 | |a GBV_ILN_2470 | ||
912 | |a GBV_ILN_2507 | ||
912 | |a GBV_ILN_2522 | ||
912 | |a GBV_ILN_4035 | ||
912 | |a GBV_ILN_4037 | ||
912 | |a GBV_ILN_4046 | ||
912 | |a GBV_ILN_4112 | ||
912 | |a GBV_ILN_4125 | ||
912 | |a GBV_ILN_4126 | ||
912 | |a GBV_ILN_4242 | ||
912 | |a GBV_ILN_4251 | ||
912 | |a GBV_ILN_4305 | ||
912 | |a GBV_ILN_4313 | ||
912 | |a GBV_ILN_4322 | ||
912 | |a GBV_ILN_4323 | ||
912 | |a GBV_ILN_4324 | ||
912 | |a GBV_ILN_4325 | ||
912 | |a GBV_ILN_4326 | ||
912 | |a GBV_ILN_4333 | ||
912 | |a GBV_ILN_4334 | ||
912 | |a GBV_ILN_4335 | ||
912 | |a GBV_ILN_4338 | ||
912 | |a GBV_ILN_4393 | ||
951 | |a AR | ||
952 | |d 1204 |
author_variant |
y w yw x z xz y m ym |
---|---|
matchkey_str |
article:2210271X:2021----::qeuoiainerdtoocpolxcnnovnhdoyaduftrdcla |
hierarchy_sort_str |
2021 |
publishDate |
2021 |
allfields |
10.1016/j.comptc.2021.113427 doi (DE-627)ELV006635865 (ELSEVIER)S2210-271X(21)00285-1 DE-627 ger DE-627 rda eng 540 DE-600 Wang, Yan verfasserin aut Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Aqueous oxidative degradation mechanism of three forms of ciprofloxacin (CIP) involving hydroxyl ( OH) and sulfate radicals (SO4 −) was investigated by performing density functional theory (DFT) calculation at the M06-2X/6–311 + G(d,p) level. The computational results indicated that hydrogen abstraction (HA) pathways occurring on piperazine ring were the most favorable in all plausible parallel channels. Electron transfer (ET) reactions between CIP and OH (SO4 −) were impossible to occur. HA reactivities correlated well with the involved CH bond lengths and atomic charges of the abstracted H atoms. Compared with OH, SO4 − was a stronger oxidant in degrading CIP. Piperazine ring cleavage was the main pathway in the early stage of CIP degradation involving OH (SO4 −). Dissolved oxygen in water and water molecules could play significant roles in the oxidative degradation of CIP. Ciprofloxacin (CIP) Hydroxyl radical Sulfate radical Degradation mechanism Density functional theory Zeng, Xiaolan verfasserin aut Meng, Yu verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1204 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1204 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1204 |
spelling |
10.1016/j.comptc.2021.113427 doi (DE-627)ELV006635865 (ELSEVIER)S2210-271X(21)00285-1 DE-627 ger DE-627 rda eng 540 DE-600 Wang, Yan verfasserin aut Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Aqueous oxidative degradation mechanism of three forms of ciprofloxacin (CIP) involving hydroxyl ( OH) and sulfate radicals (SO4 −) was investigated by performing density functional theory (DFT) calculation at the M06-2X/6–311 + G(d,p) level. The computational results indicated that hydrogen abstraction (HA) pathways occurring on piperazine ring were the most favorable in all plausible parallel channels. Electron transfer (ET) reactions between CIP and OH (SO4 −) were impossible to occur. HA reactivities correlated well with the involved CH bond lengths and atomic charges of the abstracted H atoms. Compared with OH, SO4 − was a stronger oxidant in degrading CIP. Piperazine ring cleavage was the main pathway in the early stage of CIP degradation involving OH (SO4 −). Dissolved oxygen in water and water molecules could play significant roles in the oxidative degradation of CIP. Ciprofloxacin (CIP) Hydroxyl radical Sulfate radical Degradation mechanism Density functional theory Zeng, Xiaolan verfasserin aut Meng, Yu verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1204 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1204 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1204 |
allfields_unstemmed |
10.1016/j.comptc.2021.113427 doi (DE-627)ELV006635865 (ELSEVIER)S2210-271X(21)00285-1 DE-627 ger DE-627 rda eng 540 DE-600 Wang, Yan verfasserin aut Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Aqueous oxidative degradation mechanism of three forms of ciprofloxacin (CIP) involving hydroxyl ( OH) and sulfate radicals (SO4 −) was investigated by performing density functional theory (DFT) calculation at the M06-2X/6–311 + G(d,p) level. The computational results indicated that hydrogen abstraction (HA) pathways occurring on piperazine ring were the most favorable in all plausible parallel channels. Electron transfer (ET) reactions between CIP and OH (SO4 −) were impossible to occur. HA reactivities correlated well with the involved CH bond lengths and atomic charges of the abstracted H atoms. Compared with OH, SO4 − was a stronger oxidant in degrading CIP. Piperazine ring cleavage was the main pathway in the early stage of CIP degradation involving OH (SO4 −). Dissolved oxygen in water and water molecules could play significant roles in the oxidative degradation of CIP. Ciprofloxacin (CIP) Hydroxyl radical Sulfate radical Degradation mechanism Density functional theory Zeng, Xiaolan verfasserin aut Meng, Yu verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1204 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1204 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1204 |
allfieldsGer |
10.1016/j.comptc.2021.113427 doi (DE-627)ELV006635865 (ELSEVIER)S2210-271X(21)00285-1 DE-627 ger DE-627 rda eng 540 DE-600 Wang, Yan verfasserin aut Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Aqueous oxidative degradation mechanism of three forms of ciprofloxacin (CIP) involving hydroxyl ( OH) and sulfate radicals (SO4 −) was investigated by performing density functional theory (DFT) calculation at the M06-2X/6–311 + G(d,p) level. The computational results indicated that hydrogen abstraction (HA) pathways occurring on piperazine ring were the most favorable in all plausible parallel channels. Electron transfer (ET) reactions between CIP and OH (SO4 −) were impossible to occur. HA reactivities correlated well with the involved CH bond lengths and atomic charges of the abstracted H atoms. Compared with OH, SO4 − was a stronger oxidant in degrading CIP. Piperazine ring cleavage was the main pathway in the early stage of CIP degradation involving OH (SO4 −). Dissolved oxygen in water and water molecules could play significant roles in the oxidative degradation of CIP. Ciprofloxacin (CIP) Hydroxyl radical Sulfate radical Degradation mechanism Density functional theory Zeng, Xiaolan verfasserin aut Meng, Yu verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1204 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1204 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1204 |
allfieldsSound |
10.1016/j.comptc.2021.113427 doi (DE-627)ELV006635865 (ELSEVIER)S2210-271X(21)00285-1 DE-627 ger DE-627 rda eng 540 DE-600 Wang, Yan verfasserin aut Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Aqueous oxidative degradation mechanism of three forms of ciprofloxacin (CIP) involving hydroxyl ( OH) and sulfate radicals (SO4 −) was investigated by performing density functional theory (DFT) calculation at the M06-2X/6–311 + G(d,p) level. The computational results indicated that hydrogen abstraction (HA) pathways occurring on piperazine ring were the most favorable in all plausible parallel channels. Electron transfer (ET) reactions between CIP and OH (SO4 −) were impossible to occur. HA reactivities correlated well with the involved CH bond lengths and atomic charges of the abstracted H atoms. Compared with OH, SO4 − was a stronger oxidant in degrading CIP. Piperazine ring cleavage was the main pathway in the early stage of CIP degradation involving OH (SO4 −). Dissolved oxygen in water and water molecules could play significant roles in the oxidative degradation of CIP. Ciprofloxacin (CIP) Hydroxyl radical Sulfate radical Degradation mechanism Density functional theory Zeng, Xiaolan verfasserin aut Meng, Yu verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1204 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1204 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1204 |
language |
English |
source |
Enthalten in Computational and theoretical chemistry 1204 volume:1204 |
sourceStr |
Enthalten in Computational and theoretical chemistry 1204 volume:1204 |
format_phy_str_mv |
Article |
institution |
findex.gbv.de |
topic_facet |
Ciprofloxacin (CIP) Hydroxyl radical Sulfate radical Degradation mechanism Density functional theory |
dewey-raw |
540 |
isfreeaccess_bool |
false |
container_title |
Computational and theoretical chemistry |
authorswithroles_txt_mv |
Wang, Yan @@aut@@ Zeng, Xiaolan @@aut@@ Meng, Yu @@aut@@ |
publishDateDaySort_date |
2021-01-01T00:00:00Z |
hierarchy_top_id |
642889465 |
dewey-sort |
3540 |
id |
ELV006635865 |
language_de |
englisch |
fullrecord |
<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">ELV006635865</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230524121925.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230505s2021 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.comptc.2021.113427</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV006635865</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S2210-271X(21)00285-1</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Wang, Yan</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2021</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Aqueous oxidative degradation mechanism of three forms of ciprofloxacin (CIP) involving hydroxyl ( OH) and sulfate radicals (SO4 −) was investigated by performing density functional theory (DFT) calculation at the M06-2X/6–311 + G(d,p) level. The computational results indicated that hydrogen abstraction (HA) pathways occurring on piperazine ring were the most favorable in all plausible parallel channels. Electron transfer (ET) reactions between CIP and OH (SO4 −) were impossible to occur. HA reactivities correlated well with the involved CH bond lengths and atomic charges of the abstracted H atoms. Compared with OH, SO4 − was a stronger oxidant in degrading CIP. Piperazine ring cleavage was the main pathway in the early stage of CIP degradation involving OH (SO4 −). Dissolved oxygen in water and water molecules could play significant roles in the oxidative degradation of CIP.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Ciprofloxacin (CIP)</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Hydroxyl radical</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Sulfate radical</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Degradation mechanism</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Density functional theory</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zeng, Xiaolan</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Meng, Yu</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Computational and theoretical chemistry</subfield><subfield code="d">New York, NY [u.a.] : Elsevier, 2011</subfield><subfield code="g">1204</subfield><subfield code="h">Online-Ressource</subfield><subfield code="w">(DE-627)642889465</subfield><subfield code="w">(DE-600)2587365-9</subfield><subfield code="w">(DE-576)335781446</subfield><subfield code="x">2210-271X</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:1204</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_32</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_90</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_100</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_101</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_150</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_224</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_370</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_702</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2003</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2008</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2011</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2015</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2020</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2021</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2025</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2027</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2034</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2038</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2044</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2048</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2049</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2056</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2059</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2061</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2064</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2065</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2068</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2088</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2111</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2113</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2118</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2122</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2129</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2143</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2147</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2148</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2153</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2190</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2470</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2507</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2522</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4035</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4046</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4242</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4251</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4333</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4334</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4393</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">1204</subfield></datafield></record></collection>
|
author |
Wang, Yan |
spellingShingle |
Wang, Yan ddc 540 misc Ciprofloxacin (CIP) misc Hydroxyl radical misc Sulfate radical misc Degradation mechanism misc Density functional theory Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation |
authorStr |
Wang, Yan |
ppnlink_with_tag_str_mv |
@@773@@(DE-627)642889465 |
format |
electronic Article |
dewey-ones |
540 - Chemistry & allied sciences |
delete_txt_mv |
keep |
author_role |
aut aut aut |
collection |
elsevier |
remote_str |
true |
illustrated |
Not Illustrated |
issn |
2210-271X |
topic_title |
540 DE-600 Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation Ciprofloxacin (CIP) Hydroxyl radical Sulfate radical Degradation mechanism Density functional theory |
topic |
ddc 540 misc Ciprofloxacin (CIP) misc Hydroxyl radical misc Sulfate radical misc Degradation mechanism misc Density functional theory |
topic_unstemmed |
ddc 540 misc Ciprofloxacin (CIP) misc Hydroxyl radical misc Sulfate radical misc Degradation mechanism misc Density functional theory |
topic_browse |
ddc 540 misc Ciprofloxacin (CIP) misc Hydroxyl radical misc Sulfate radical misc Degradation mechanism misc Density functional theory |
format_facet |
Elektronische Aufsätze Aufsätze Elektronische Ressource |
format_main_str_mv |
Text Zeitschrift/Artikel |
carriertype_str_mv |
cr |
hierarchy_parent_title |
Computational and theoretical chemistry |
hierarchy_parent_id |
642889465 |
dewey-tens |
540 - Chemistry |
hierarchy_top_title |
Computational and theoretical chemistry |
isfreeaccess_txt |
false |
familylinks_str_mv |
(DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 |
title |
Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation |
ctrlnum |
(DE-627)ELV006635865 (ELSEVIER)S2210-271X(21)00285-1 |
title_full |
Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation |
author_sort |
Wang, Yan |
journal |
Computational and theoretical chemistry |
journalStr |
Computational and theoretical chemistry |
lang_code |
eng |
isOA_bool |
false |
dewey-hundreds |
500 - Science |
recordtype |
marc |
publishDateSort |
2021 |
contenttype_str_mv |
zzz |
author_browse |
Wang, Yan Zeng, Xiaolan Meng, Yu |
container_volume |
1204 |
class |
540 DE-600 |
format_se |
Elektronische Aufsätze |
author-letter |
Wang, Yan |
doi_str_mv |
10.1016/j.comptc.2021.113427 |
dewey-full |
540 |
author2-role |
verfasserin |
title_sort |
aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: a computational investigation |
title_auth |
Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation |
abstract |
Aqueous oxidative degradation mechanism of three forms of ciprofloxacin (CIP) involving hydroxyl ( OH) and sulfate radicals (SO4 −) was investigated by performing density functional theory (DFT) calculation at the M06-2X/6–311 + G(d,p) level. The computational results indicated that hydrogen abstraction (HA) pathways occurring on piperazine ring were the most favorable in all plausible parallel channels. Electron transfer (ET) reactions between CIP and OH (SO4 −) were impossible to occur. HA reactivities correlated well with the involved CH bond lengths and atomic charges of the abstracted H atoms. Compared with OH, SO4 − was a stronger oxidant in degrading CIP. Piperazine ring cleavage was the main pathway in the early stage of CIP degradation involving OH (SO4 −). Dissolved oxygen in water and water molecules could play significant roles in the oxidative degradation of CIP. |
abstractGer |
Aqueous oxidative degradation mechanism of three forms of ciprofloxacin (CIP) involving hydroxyl ( OH) and sulfate radicals (SO4 −) was investigated by performing density functional theory (DFT) calculation at the M06-2X/6–311 + G(d,p) level. The computational results indicated that hydrogen abstraction (HA) pathways occurring on piperazine ring were the most favorable in all plausible parallel channels. Electron transfer (ET) reactions between CIP and OH (SO4 −) were impossible to occur. HA reactivities correlated well with the involved CH bond lengths and atomic charges of the abstracted H atoms. Compared with OH, SO4 − was a stronger oxidant in degrading CIP. Piperazine ring cleavage was the main pathway in the early stage of CIP degradation involving OH (SO4 −). Dissolved oxygen in water and water molecules could play significant roles in the oxidative degradation of CIP. |
abstract_unstemmed |
Aqueous oxidative degradation mechanism of three forms of ciprofloxacin (CIP) involving hydroxyl ( OH) and sulfate radicals (SO4 −) was investigated by performing density functional theory (DFT) calculation at the M06-2X/6–311 + G(d,p) level. The computational results indicated that hydrogen abstraction (HA) pathways occurring on piperazine ring were the most favorable in all plausible parallel channels. Electron transfer (ET) reactions between CIP and OH (SO4 −) were impossible to occur. HA reactivities correlated well with the involved CH bond lengths and atomic charges of the abstracted H atoms. Compared with OH, SO4 − was a stronger oxidant in degrading CIP. Piperazine ring cleavage was the main pathway in the early stage of CIP degradation involving OH (SO4 −). Dissolved oxygen in water and water molecules could play significant roles in the oxidative degradation of CIP. |
collection_details |
GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 |
title_short |
Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation |
remote_bool |
true |
author2 |
Zeng, Xiaolan Meng, Yu |
author2Str |
Zeng, Xiaolan Meng, Yu |
ppnlink |
642889465 |
mediatype_str_mv |
c |
isOA_txt |
false |
hochschulschrift_bool |
false |
doi_str |
10.1016/j.comptc.2021.113427 |
up_date |
2024-07-06T22:03:05.638Z |
_version_ |
1803868842900848640 |
fullrecord_marcxml |
<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">ELV006635865</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230524121925.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230505s2021 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.comptc.2021.113427</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV006635865</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S2210-271X(21)00285-1</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Wang, Yan</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2021</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Aqueous oxidative degradation mechanism of three forms of ciprofloxacin (CIP) involving hydroxyl ( OH) and sulfate radicals (SO4 −) was investigated by performing density functional theory (DFT) calculation at the M06-2X/6–311 + G(d,p) level. The computational results indicated that hydrogen abstraction (HA) pathways occurring on piperazine ring were the most favorable in all plausible parallel channels. Electron transfer (ET) reactions between CIP and OH (SO4 −) were impossible to occur. HA reactivities correlated well with the involved CH bond lengths and atomic charges of the abstracted H atoms. Compared with OH, SO4 − was a stronger oxidant in degrading CIP. Piperazine ring cleavage was the main pathway in the early stage of CIP degradation involving OH (SO4 −). Dissolved oxygen in water and water molecules could play significant roles in the oxidative degradation of CIP.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Ciprofloxacin (CIP)</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Hydroxyl radical</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Sulfate radical</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Degradation mechanism</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Density functional theory</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zeng, Xiaolan</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Meng, Yu</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Computational and theoretical chemistry</subfield><subfield code="d">New York, NY [u.a.] : Elsevier, 2011</subfield><subfield code="g">1204</subfield><subfield code="h">Online-Ressource</subfield><subfield code="w">(DE-627)642889465</subfield><subfield code="w">(DE-600)2587365-9</subfield><subfield code="w">(DE-576)335781446</subfield><subfield code="x">2210-271X</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:1204</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_32</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_90</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_100</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_101</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_150</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_224</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_370</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_702</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2003</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2008</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2011</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2015</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2020</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2021</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2025</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2027</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2034</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2038</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2044</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2048</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2049</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2056</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2059</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2061</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2064</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2065</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2068</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2088</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2111</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2113</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2118</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2122</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2129</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2143</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2147</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2148</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2153</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2190</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2470</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2507</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2522</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4035</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4046</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4242</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4251</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4333</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4334</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4393</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">1204</subfield></datafield></record></collection>
|
score |
7.4009905 |