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

Gespeichert in:

Autor*in:	Wang, Yan [verfasserIn] Zeng, Xiaolan [verfasserIn] Meng, Yu [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	Ciprofloxacin (CIP) Hydroxyl radical Sulfate radical Degradation mechanism Density functional theory

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

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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.
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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
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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 −). 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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
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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
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title	Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation
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title_full	Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation
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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.
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title_short	Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation
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author2	Zeng, Xiaolan Meng, Yu
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doi_str	10.1016/j.comptc.2021.113427
up_date	2024-07-06T22:03:05.638Z
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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 −). 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Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation

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