Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions
Abstract The interactions between crown ether ligands (14-crown-4, 14C4; 4,4,5,5-tetramethylbenzo-14-crown-4, $ BC_{4} %$ H_{12} $-14C4; 4,4,5,5,9,9,10,10-octamethyl-14-crown-4, $ C_{8} %$ H_{24} $-14C4; dibenzo-14-crown ether-4, DB14C4) and alkaline and alkaline earth metal ions ($ Li^{+} $, $ Na^{...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Tian, Yongpan [verfasserIn] Chen, Wenwen [verfasserIn] Zhao, Zhuo [verfasserIn] Xu, Liang [verfasserIn] Tong, Bihai [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2020 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Journal of molecular modeling - Berlin : Springer, 1995, 26(2020), 4 vom: 04. März |
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| Übergeordnetes Werk: |
volume:26 ; year:2020 ; number:4 ; day:04 ; month:03 |
| Links: |
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| DOI / URN: |
10.1007/s00894-020-4325-8 |
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| Katalog-ID: |
SPR039002209 |
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| 100 | 1 | |a Tian, Yongpan |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions |
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| 520 | |a Abstract The interactions between crown ether ligands (14-crown-4, 14C4; 4,4,5,5-tetramethylbenzo-14-crown-4, $ BC_{4} %$ H_{12} $-14C4; 4,4,5,5,9,9,10,10-octamethyl-14-crown-4, $ C_{8} %$ H_{24} $-14C4; dibenzo-14-crown ether-4, DB14C4) and alkaline and alkaline earth metal ions ($ Li^{+} $, $ Na^{+} $, $ Mg^{2+} $) were investigated using density functional theory modeling at the M062X/def2SVP and def2TZVP level. The condensed softness analysis of crown ethers, a condensed Fukui function, a condensed dual descriptor, and frontier molecular orbital theory were used to analyze the reactivities of the complexes. The complex stability was analyzed in terms of the binding energies, standard Gibbs free energy of formation, and energy decomposition of the interaction in aqueous solution. The results show that the active sites were mainly located at the carbon atoms of the benzene ring and oxygen atoms. The reactivities of DB14C4 and $ BC_{4} %$ H_{12} $-14C4 are higher than those of 14C4 and $ C_{8} %$ H_{24} $-14C4. The electrostatic interaction is the principal factor determining the stability of the complexes. The complexes containing $ Li^{+} $ has the greatest stability in aqueous solution among the complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. $ BC_{4} %$ H_{12} $-14C4 shows selective adsorption toward $ Li^{+} $ in a mixed solution of $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. To evaluate the stability of complexes containing $ Mg^{2+} $, the solvent effect must be accurately described. An energy decomposition analysis was used to evaluate the stability of complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $, and the solvent effects were considered. | ||
| 650 | 4 | |a Crown ether |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Alkali metal cations |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Alkali earth metal cations |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Density functional theory (DFT) |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Selectivity |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Chen, Wenwen |e verfasserin |4 aut | |
| 700 | 1 | |a Zhao, Zhuo |e verfasserin |4 aut | |
| 700 | 1 | |a Xu, Liang |e verfasserin |4 aut | |
| 700 | 1 | |a Tong, Bihai |e verfasserin |4 aut | |
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10.1007/s00894-020-4325-8 doi (DE-627)SPR039002209 (SPR)s00894-020-4325-8-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Tian, Yongpan verfasserin aut Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The interactions between crown ether ligands (14-crown-4, 14C4; 4,4,5,5-tetramethylbenzo-14-crown-4, $ BC_{4} %$ H_{12} $-14C4; 4,4,5,5,9,9,10,10-octamethyl-14-crown-4, $ C_{8} %$ H_{24} $-14C4; dibenzo-14-crown ether-4, DB14C4) and alkaline and alkaline earth metal ions ($ Li^{+} $, $ Na^{+} $, $ Mg^{2+} $) were investigated using density functional theory modeling at the M062X/def2SVP and def2TZVP level. The condensed softness analysis of crown ethers, a condensed Fukui function, a condensed dual descriptor, and frontier molecular orbital theory were used to analyze the reactivities of the complexes. The complex stability was analyzed in terms of the binding energies, standard Gibbs free energy of formation, and energy decomposition of the interaction in aqueous solution. The results show that the active sites were mainly located at the carbon atoms of the benzene ring and oxygen atoms. The reactivities of DB14C4 and $ BC_{4} %$ H_{12} $-14C4 are higher than those of 14C4 and $ C_{8} %$ H_{24} $-14C4. The electrostatic interaction is the principal factor determining the stability of the complexes. The complexes containing $ Li^{+} $ has the greatest stability in aqueous solution among the complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. $ BC_{4} %$ H_{12} $-14C4 shows selective adsorption toward $ Li^{+} $ in a mixed solution of $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. To evaluate the stability of complexes containing $ Mg^{2+} $, the solvent effect must be accurately described. An energy decomposition analysis was used to evaluate the stability of complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $, and the solvent effects were considered. Crown ether (dpeaa)DE-He213 Alkali metal cations (dpeaa)DE-He213 Alkali earth metal cations (dpeaa)DE-He213 Density functional theory (DFT) (dpeaa)DE-He213 Selectivity (dpeaa)DE-He213 Chen, Wenwen verfasserin aut Zhao, Zhuo verfasserin aut Xu, Liang verfasserin aut Tong, Bihai verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 26(2020), 4 vom: 04. März (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:26 year:2020 number:4 day:04 month:03 https://dx.doi.org/10.1007/s00894-020-4325-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 26 2020 4 04 03 |
| spelling |
10.1007/s00894-020-4325-8 doi (DE-627)SPR039002209 (SPR)s00894-020-4325-8-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Tian, Yongpan verfasserin aut Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The interactions between crown ether ligands (14-crown-4, 14C4; 4,4,5,5-tetramethylbenzo-14-crown-4, $ BC_{4} %$ H_{12} $-14C4; 4,4,5,5,9,9,10,10-octamethyl-14-crown-4, $ C_{8} %$ H_{24} $-14C4; dibenzo-14-crown ether-4, DB14C4) and alkaline and alkaline earth metal ions ($ Li^{+} $, $ Na^{+} $, $ Mg^{2+} $) were investigated using density functional theory modeling at the M062X/def2SVP and def2TZVP level. The condensed softness analysis of crown ethers, a condensed Fukui function, a condensed dual descriptor, and frontier molecular orbital theory were used to analyze the reactivities of the complexes. The complex stability was analyzed in terms of the binding energies, standard Gibbs free energy of formation, and energy decomposition of the interaction in aqueous solution. The results show that the active sites were mainly located at the carbon atoms of the benzene ring and oxygen atoms. The reactivities of DB14C4 and $ BC_{4} %$ H_{12} $-14C4 are higher than those of 14C4 and $ C_{8} %$ H_{24} $-14C4. The electrostatic interaction is the principal factor determining the stability of the complexes. The complexes containing $ Li^{+} $ has the greatest stability in aqueous solution among the complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. $ BC_{4} %$ H_{12} $-14C4 shows selective adsorption toward $ Li^{+} $ in a mixed solution of $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. To evaluate the stability of complexes containing $ Mg^{2+} $, the solvent effect must be accurately described. An energy decomposition analysis was used to evaluate the stability of complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $, and the solvent effects were considered. Crown ether (dpeaa)DE-He213 Alkali metal cations (dpeaa)DE-He213 Alkali earth metal cations (dpeaa)DE-He213 Density functional theory (DFT) (dpeaa)DE-He213 Selectivity (dpeaa)DE-He213 Chen, Wenwen verfasserin aut Zhao, Zhuo verfasserin aut Xu, Liang verfasserin aut Tong, Bihai verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 26(2020), 4 vom: 04. März (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:26 year:2020 number:4 day:04 month:03 https://dx.doi.org/10.1007/s00894-020-4325-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 26 2020 4 04 03 |
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10.1007/s00894-020-4325-8 doi (DE-627)SPR039002209 (SPR)s00894-020-4325-8-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Tian, Yongpan verfasserin aut Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The interactions between crown ether ligands (14-crown-4, 14C4; 4,4,5,5-tetramethylbenzo-14-crown-4, $ BC_{4} %$ H_{12} $-14C4; 4,4,5,5,9,9,10,10-octamethyl-14-crown-4, $ C_{8} %$ H_{24} $-14C4; dibenzo-14-crown ether-4, DB14C4) and alkaline and alkaline earth metal ions ($ Li^{+} $, $ Na^{+} $, $ Mg^{2+} $) were investigated using density functional theory modeling at the M062X/def2SVP and def2TZVP level. The condensed softness analysis of crown ethers, a condensed Fukui function, a condensed dual descriptor, and frontier molecular orbital theory were used to analyze the reactivities of the complexes. The complex stability was analyzed in terms of the binding energies, standard Gibbs free energy of formation, and energy decomposition of the interaction in aqueous solution. The results show that the active sites were mainly located at the carbon atoms of the benzene ring and oxygen atoms. The reactivities of DB14C4 and $ BC_{4} %$ H_{12} $-14C4 are higher than those of 14C4 and $ C_{8} %$ H_{24} $-14C4. The electrostatic interaction is the principal factor determining the stability of the complexes. The complexes containing $ Li^{+} $ has the greatest stability in aqueous solution among the complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. $ BC_{4} %$ H_{12} $-14C4 shows selective adsorption toward $ Li^{+} $ in a mixed solution of $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. To evaluate the stability of complexes containing $ Mg^{2+} $, the solvent effect must be accurately described. An energy decomposition analysis was used to evaluate the stability of complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $, and the solvent effects were considered. Crown ether (dpeaa)DE-He213 Alkali metal cations (dpeaa)DE-He213 Alkali earth metal cations (dpeaa)DE-He213 Density functional theory (DFT) (dpeaa)DE-He213 Selectivity (dpeaa)DE-He213 Chen, Wenwen verfasserin aut Zhao, Zhuo verfasserin aut Xu, Liang verfasserin aut Tong, Bihai verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 26(2020), 4 vom: 04. März (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:26 year:2020 number:4 day:04 month:03 https://dx.doi.org/10.1007/s00894-020-4325-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 26 2020 4 04 03 |
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10.1007/s00894-020-4325-8 doi (DE-627)SPR039002209 (SPR)s00894-020-4325-8-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Tian, Yongpan verfasserin aut Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The interactions between crown ether ligands (14-crown-4, 14C4; 4,4,5,5-tetramethylbenzo-14-crown-4, $ BC_{4} %$ H_{12} $-14C4; 4,4,5,5,9,9,10,10-octamethyl-14-crown-4, $ C_{8} %$ H_{24} $-14C4; dibenzo-14-crown ether-4, DB14C4) and alkaline and alkaline earth metal ions ($ Li^{+} $, $ Na^{+} $, $ Mg^{2+} $) were investigated using density functional theory modeling at the M062X/def2SVP and def2TZVP level. The condensed softness analysis of crown ethers, a condensed Fukui function, a condensed dual descriptor, and frontier molecular orbital theory were used to analyze the reactivities of the complexes. The complex stability was analyzed in terms of the binding energies, standard Gibbs free energy of formation, and energy decomposition of the interaction in aqueous solution. The results show that the active sites were mainly located at the carbon atoms of the benzene ring and oxygen atoms. The reactivities of DB14C4 and $ BC_{4} %$ H_{12} $-14C4 are higher than those of 14C4 and $ C_{8} %$ H_{24} $-14C4. The electrostatic interaction is the principal factor determining the stability of the complexes. The complexes containing $ Li^{+} $ has the greatest stability in aqueous solution among the complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. $ BC_{4} %$ H_{12} $-14C4 shows selective adsorption toward $ Li^{+} $ in a mixed solution of $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. To evaluate the stability of complexes containing $ Mg^{2+} $, the solvent effect must be accurately described. An energy decomposition analysis was used to evaluate the stability of complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $, and the solvent effects were considered. Crown ether (dpeaa)DE-He213 Alkali metal cations (dpeaa)DE-He213 Alkali earth metal cations (dpeaa)DE-He213 Density functional theory (DFT) (dpeaa)DE-He213 Selectivity (dpeaa)DE-He213 Chen, Wenwen verfasserin aut Zhao, Zhuo verfasserin aut Xu, Liang verfasserin aut Tong, Bihai verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 26(2020), 4 vom: 04. März (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:26 year:2020 number:4 day:04 month:03 https://dx.doi.org/10.1007/s00894-020-4325-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 26 2020 4 04 03 |
| allfieldsSound |
10.1007/s00894-020-4325-8 doi (DE-627)SPR039002209 (SPR)s00894-020-4325-8-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Tian, Yongpan verfasserin aut Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The interactions between crown ether ligands (14-crown-4, 14C4; 4,4,5,5-tetramethylbenzo-14-crown-4, $ BC_{4} %$ H_{12} $-14C4; 4,4,5,5,9,9,10,10-octamethyl-14-crown-4, $ C_{8} %$ H_{24} $-14C4; dibenzo-14-crown ether-4, DB14C4) and alkaline and alkaline earth metal ions ($ Li^{+} $, $ Na^{+} $, $ Mg^{2+} $) were investigated using density functional theory modeling at the M062X/def2SVP and def2TZVP level. The condensed softness analysis of crown ethers, a condensed Fukui function, a condensed dual descriptor, and frontier molecular orbital theory were used to analyze the reactivities of the complexes. The complex stability was analyzed in terms of the binding energies, standard Gibbs free energy of formation, and energy decomposition of the interaction in aqueous solution. The results show that the active sites were mainly located at the carbon atoms of the benzene ring and oxygen atoms. The reactivities of DB14C4 and $ BC_{4} %$ H_{12} $-14C4 are higher than those of 14C4 and $ C_{8} %$ H_{24} $-14C4. The electrostatic interaction is the principal factor determining the stability of the complexes. The complexes containing $ Li^{+} $ has the greatest stability in aqueous solution among the complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. $ BC_{4} %$ H_{12} $-14C4 shows selective adsorption toward $ Li^{+} $ in a mixed solution of $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. To evaluate the stability of complexes containing $ Mg^{2+} $, the solvent effect must be accurately described. An energy decomposition analysis was used to evaluate the stability of complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $, and the solvent effects were considered. Crown ether (dpeaa)DE-He213 Alkali metal cations (dpeaa)DE-He213 Alkali earth metal cations (dpeaa)DE-He213 Density functional theory (DFT) (dpeaa)DE-He213 Selectivity (dpeaa)DE-He213 Chen, Wenwen verfasserin aut Zhao, Zhuo verfasserin aut Xu, Liang verfasserin aut Tong, Bihai verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 26(2020), 4 vom: 04. März (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:26 year:2020 number:4 day:04 month:03 https://dx.doi.org/10.1007/s00894-020-4325-8 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 26 2020 4 04 03 |
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English |
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Enthalten in Journal of molecular modeling 26(2020), 4 vom: 04. März volume:26 year:2020 number:4 day:04 month:03 |
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Enthalten in Journal of molecular modeling 26(2020), 4 vom: 04. März volume:26 year:2020 number:4 day:04 month:03 |
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Crown ether Alkali metal cations Alkali earth metal cations Density functional theory (DFT) Selectivity |
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Journal of molecular modeling |
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Tian, Yongpan @@aut@@ Chen, Wenwen @@aut@@ Zhao, Zhuo @@aut@@ Xu, Liang @@aut@@ Tong, Bihai @@aut@@ |
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2020-03-04T00:00:00Z |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR039002209</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519162136.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201007s2020 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s00894-020-4325-8</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR039002209</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s00894-020-4325-8-e</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">rakwb</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">ASE</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">35.00</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">44.42</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Tian, Yongpan</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2020</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</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">Abstract The interactions between crown ether ligands (14-crown-4, 14C4; 4,4,5,5-tetramethylbenzo-14-crown-4, $ BC_{4} %$ H_{12} $-14C4; 4,4,5,5,9,9,10,10-octamethyl-14-crown-4, $ C_{8} %$ H_{24} $-14C4; dibenzo-14-crown ether-4, DB14C4) and alkaline and alkaline earth metal ions ($ Li^{+} $, $ Na^{+} $, $ Mg^{2+} $) were investigated using density functional theory modeling at the M062X/def2SVP and def2TZVP level. The condensed softness analysis of crown ethers, a condensed Fukui function, a condensed dual descriptor, and frontier molecular orbital theory were used to analyze the reactivities of the complexes. The complex stability was analyzed in terms of the binding energies, standard Gibbs free energy of formation, and energy decomposition of the interaction in aqueous solution. The results show that the active sites were mainly located at the carbon atoms of the benzene ring and oxygen atoms. The reactivities of DB14C4 and $ BC_{4} %$ H_{12} $-14C4 are higher than those of 14C4 and $ C_{8} %$ H_{24} $-14C4. The electrostatic interaction is the principal factor determining the stability of the complexes. The complexes containing $ Li^{+} $ has the greatest stability in aqueous solution among the complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. $ BC_{4} %$ H_{12} $-14C4 shows selective adsorption toward $ Li^{+} $ in a mixed solution of $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. To evaluate the stability of complexes containing $ Mg^{2+} $, the solvent effect must be accurately described. An energy decomposition analysis was used to evaluate the stability of complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $, and the solvent effects were considered.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Crown ether</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Alkali metal cations</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Alkali earth metal cations</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Density functional theory (DFT)</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Selectivity</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Chen, Wenwen</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhao, Zhuo</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Xu, Liang</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Tong, Bihai</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">Journal of molecular modeling</subfield><subfield code="d">Berlin : Springer, 1995</subfield><subfield code="g">26(2020), 4 vom: 04. 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Tian, Yongpan |
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Tian, Yongpan ddc 540 bkl 35.00 bkl 44.42 misc Crown ether misc Alkali metal cations misc Alkali earth metal cations misc Density functional theory (DFT) misc Selectivity Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions |
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540 ASE 35.00 bkl 44.42 bkl Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions Crown ether (dpeaa)DE-He213 Alkali metal cations (dpeaa)DE-He213 Alkali earth metal cations (dpeaa)DE-He213 Density functional theory (DFT) (dpeaa)DE-He213 Selectivity (dpeaa)DE-He213 |
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ddc 540 bkl 35.00 bkl 44.42 misc Crown ether misc Alkali metal cations misc Alkali earth metal cations misc Density functional theory (DFT) misc Selectivity |
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ddc 540 bkl 35.00 bkl 44.42 misc Crown ether misc Alkali metal cations misc Alkali earth metal cations misc Density functional theory (DFT) misc Selectivity |
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Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions |
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Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions |
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Tian, Yongpan Chen, Wenwen Zhao, Zhuo Xu, Liang Tong, Bihai |
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Tian, Yongpan |
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10.1007/s00894-020-4325-8 |
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interaction and selectivity of 14-crown-4 derivatives with $ li^{+} $, $ na^{+} $, and $ mg^{2+} $ metal ions |
| title_auth |
Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions |
| abstract |
Abstract The interactions between crown ether ligands (14-crown-4, 14C4; 4,4,5,5-tetramethylbenzo-14-crown-4, $ BC_{4} %$ H_{12} $-14C4; 4,4,5,5,9,9,10,10-octamethyl-14-crown-4, $ C_{8} %$ H_{24} $-14C4; dibenzo-14-crown ether-4, DB14C4) and alkaline and alkaline earth metal ions ($ Li^{+} $, $ Na^{+} $, $ Mg^{2+} $) were investigated using density functional theory modeling at the M062X/def2SVP and def2TZVP level. The condensed softness analysis of crown ethers, a condensed Fukui function, a condensed dual descriptor, and frontier molecular orbital theory were used to analyze the reactivities of the complexes. The complex stability was analyzed in terms of the binding energies, standard Gibbs free energy of formation, and energy decomposition of the interaction in aqueous solution. The results show that the active sites were mainly located at the carbon atoms of the benzene ring and oxygen atoms. The reactivities of DB14C4 and $ BC_{4} %$ H_{12} $-14C4 are higher than those of 14C4 and $ C_{8} %$ H_{24} $-14C4. The electrostatic interaction is the principal factor determining the stability of the complexes. The complexes containing $ Li^{+} $ has the greatest stability in aqueous solution among the complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. $ BC_{4} %$ H_{12} $-14C4 shows selective adsorption toward $ Li^{+} $ in a mixed solution of $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. To evaluate the stability of complexes containing $ Mg^{2+} $, the solvent effect must be accurately described. An energy decomposition analysis was used to evaluate the stability of complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $, and the solvent effects were considered. |
| abstractGer |
Abstract The interactions between crown ether ligands (14-crown-4, 14C4; 4,4,5,5-tetramethylbenzo-14-crown-4, $ BC_{4} %$ H_{12} $-14C4; 4,4,5,5,9,9,10,10-octamethyl-14-crown-4, $ C_{8} %$ H_{24} $-14C4; dibenzo-14-crown ether-4, DB14C4) and alkaline and alkaline earth metal ions ($ Li^{+} $, $ Na^{+} $, $ Mg^{2+} $) were investigated using density functional theory modeling at the M062X/def2SVP and def2TZVP level. The condensed softness analysis of crown ethers, a condensed Fukui function, a condensed dual descriptor, and frontier molecular orbital theory were used to analyze the reactivities of the complexes. The complex stability was analyzed in terms of the binding energies, standard Gibbs free energy of formation, and energy decomposition of the interaction in aqueous solution. The results show that the active sites were mainly located at the carbon atoms of the benzene ring and oxygen atoms. The reactivities of DB14C4 and $ BC_{4} %$ H_{12} $-14C4 are higher than those of 14C4 and $ C_{8} %$ H_{24} $-14C4. The electrostatic interaction is the principal factor determining the stability of the complexes. The complexes containing $ Li^{+} $ has the greatest stability in aqueous solution among the complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. $ BC_{4} %$ H_{12} $-14C4 shows selective adsorption toward $ Li^{+} $ in a mixed solution of $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. To evaluate the stability of complexes containing $ Mg^{2+} $, the solvent effect must be accurately described. An energy decomposition analysis was used to evaluate the stability of complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $, and the solvent effects were considered. |
| abstract_unstemmed |
Abstract The interactions between crown ether ligands (14-crown-4, 14C4; 4,4,5,5-tetramethylbenzo-14-crown-4, $ BC_{4} %$ H_{12} $-14C4; 4,4,5,5,9,9,10,10-octamethyl-14-crown-4, $ C_{8} %$ H_{24} $-14C4; dibenzo-14-crown ether-4, DB14C4) and alkaline and alkaline earth metal ions ($ Li^{+} $, $ Na^{+} $, $ Mg^{2+} $) were investigated using density functional theory modeling at the M062X/def2SVP and def2TZVP level. The condensed softness analysis of crown ethers, a condensed Fukui function, a condensed dual descriptor, and frontier molecular orbital theory were used to analyze the reactivities of the complexes. The complex stability was analyzed in terms of the binding energies, standard Gibbs free energy of formation, and energy decomposition of the interaction in aqueous solution. The results show that the active sites were mainly located at the carbon atoms of the benzene ring and oxygen atoms. The reactivities of DB14C4 and $ BC_{4} %$ H_{12} $-14C4 are higher than those of 14C4 and $ C_{8} %$ H_{24} $-14C4. The electrostatic interaction is the principal factor determining the stability of the complexes. The complexes containing $ Li^{+} $ has the greatest stability in aqueous solution among the complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. $ BC_{4} %$ H_{12} $-14C4 shows selective adsorption toward $ Li^{+} $ in a mixed solution of $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $. To evaluate the stability of complexes containing $ Mg^{2+} $, the solvent effect must be accurately described. An energy decomposition analysis was used to evaluate the stability of complexes containing $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $, and the solvent effects were considered. |
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Interaction and selectivity of 14-crown-4 derivatives with $ Li^{+} $, $ Na^{+} $, and $ Mg^{2+} $ metal ions |
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https://dx.doi.org/10.1007/s00894-020-4325-8 |
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| score |
7.400346 |