A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids
Abstract The interactions between dibenzothiophene (DBT) and N-butyl-N-methylimidazolium tetrafluoroborate ([BMIM][$ BF_{4} $]), N-butyl-N-methylmorpholinium tetrafluoroborate ([Bmmorpholinium][$ BF_{4} $]), N-butyl-N-methylpiperdinium tetrafluoroborate ([BMPiper][$ BF_{4} $]), N-butyl-N-methylpyrro...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Lin, Jin [verfasserIn] Lü, Renqing [verfasserIn] Wu, Chongchong [verfasserIn] Xiao, Ye [verfasserIn] Liang, Fei [verfasserIn] Famakinwa, Temilola [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2017 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Journal of molecular modeling - Berlin : Springer, 1995, 23(2017), 4 vom: 31. März |
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| Übergeordnetes Werk: |
volume:23 ; year:2017 ; number:4 ; day:31 ; month:03 |
| Links: |
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| DOI / URN: |
10.1007/s00894-017-3310-3 |
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| Katalog-ID: |
SPR007918941 |
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| 245 | 1 | 2 | |a A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids |
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| 520 | |a Abstract The interactions between dibenzothiophene (DBT) and N-butyl-N-methylimidazolium tetrafluoroborate ([BMIM][$ BF_{4} $]), N-butyl-N-methylmorpholinium tetrafluoroborate ([Bmmorpholinium][$ BF_{4} $]), N-butyl-N-methylpiperdinium tetrafluoroborate ([BMPiper][$ BF_{4} $]), N-butyl-N-methylpyrrolidinium tetrafluoroborate ([BMPyrro][$ BF_{4} $]), and N-butylpyridinium tetrafluoroborate ([BPY][$ BF_{4} $]) were investigated using density functional theory approach. Geometric, electron, and topological properties were analyzed using natural bond orbital, atoms in molecules theory, and noncovalent interaction methods in order to understand intermolecular interactions between DBT and ionic liquids. The result shows that hydrogen bond and van der Waals interactions are widespread in all the ionic liquids-DBT systems. Ion-π interactions between DBT and cation or anion are also observed, while $ π^{+} $-π interactions are only found in the [BMIM][$ BF_{4} $]-DBT and [BPY][$ BF_{4} $]-DBT systems. The order of interaction energy is [BPY][BF4]-DBT > [BMIM][$ BF_{4} $]-DBT >> [BMPiper][$ BF_{4} $]-DBT > [BMPyrro][$ BF_{4} $]-DBT > [BMmorpholinum][$ BF_{4} $]-DBT. The energies between DBT and the two ionic liquids containing aromatic cations are significantly higher. | ||
| 650 | 4 | |a Dibenzothiophene |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Density functional theory |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Intermolecular interactions |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Ionic liquids |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Lü, Renqing |e verfasserin |4 aut | |
| 700 | 1 | |a Wu, Chongchong |e verfasserin |4 aut | |
| 700 | 1 | |a Xiao, Ye |e verfasserin |4 aut | |
| 700 | 1 | |a Liang, Fei |e verfasserin |4 aut | |
| 700 | 1 | |a Famakinwa, Temilola |e verfasserin |4 aut | |
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| 856 | 4 | 0 | |u https://dx.doi.org/10.1007/s00894-017-3310-3 |z lizenzpflichtig |3 Volltext |
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10.1007/s00894-017-3310-3 doi (DE-627)SPR007918941 (SPR)s00894-017-3310-3-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Lin, Jin verfasserin aut A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The interactions between dibenzothiophene (DBT) and N-butyl-N-methylimidazolium tetrafluoroborate ([BMIM][$ BF_{4} $]), N-butyl-N-methylmorpholinium tetrafluoroborate ([Bmmorpholinium][$ BF_{4} $]), N-butyl-N-methylpiperdinium tetrafluoroborate ([BMPiper][$ BF_{4} $]), N-butyl-N-methylpyrrolidinium tetrafluoroborate ([BMPyrro][$ BF_{4} $]), and N-butylpyridinium tetrafluoroborate ([BPY][$ BF_{4} $]) were investigated using density functional theory approach. Geometric, electron, and topological properties were analyzed using natural bond orbital, atoms in molecules theory, and noncovalent interaction methods in order to understand intermolecular interactions between DBT and ionic liquids. The result shows that hydrogen bond and van der Waals interactions are widespread in all the ionic liquids-DBT systems. Ion-π interactions between DBT and cation or anion are also observed, while $ π^{+} $-π interactions are only found in the [BMIM][$ BF_{4} $]-DBT and [BPY][$ BF_{4} $]-DBT systems. The order of interaction energy is [BPY][BF4]-DBT > [BMIM][$ BF_{4} $]-DBT >> [BMPiper][$ BF_{4} $]-DBT > [BMPyrro][$ BF_{4} $]-DBT > [BMmorpholinum][$ BF_{4} $]-DBT. The energies between DBT and the two ionic liquids containing aromatic cations are significantly higher. Dibenzothiophene (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Intermolecular interactions (dpeaa)DE-He213 Ionic liquids (dpeaa)DE-He213 Lü, Renqing verfasserin aut Wu, Chongchong verfasserin aut Xiao, Ye verfasserin aut Liang, Fei verfasserin aut Famakinwa, Temilola verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 23(2017), 4 vom: 31. März (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:23 year:2017 number:4 day:31 month:03 https://dx.doi.org/10.1007/s00894-017-3310-3 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_4012 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_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 23 2017 4 31 03 |
| spelling |
10.1007/s00894-017-3310-3 doi (DE-627)SPR007918941 (SPR)s00894-017-3310-3-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Lin, Jin verfasserin aut A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The interactions between dibenzothiophene (DBT) and N-butyl-N-methylimidazolium tetrafluoroborate ([BMIM][$ BF_{4} $]), N-butyl-N-methylmorpholinium tetrafluoroborate ([Bmmorpholinium][$ BF_{4} $]), N-butyl-N-methylpiperdinium tetrafluoroborate ([BMPiper][$ BF_{4} $]), N-butyl-N-methylpyrrolidinium tetrafluoroborate ([BMPyrro][$ BF_{4} $]), and N-butylpyridinium tetrafluoroborate ([BPY][$ BF_{4} $]) were investigated using density functional theory approach. Geometric, electron, and topological properties were analyzed using natural bond orbital, atoms in molecules theory, and noncovalent interaction methods in order to understand intermolecular interactions between DBT and ionic liquids. The result shows that hydrogen bond and van der Waals interactions are widespread in all the ionic liquids-DBT systems. Ion-π interactions between DBT and cation or anion are also observed, while $ π^{+} $-π interactions are only found in the [BMIM][$ BF_{4} $]-DBT and [BPY][$ BF_{4} $]-DBT systems. The order of interaction energy is [BPY][BF4]-DBT > [BMIM][$ BF_{4} $]-DBT >> [BMPiper][$ BF_{4} $]-DBT > [BMPyrro][$ BF_{4} $]-DBT > [BMmorpholinum][$ BF_{4} $]-DBT. The energies between DBT and the two ionic liquids containing aromatic cations are significantly higher. Dibenzothiophene (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Intermolecular interactions (dpeaa)DE-He213 Ionic liquids (dpeaa)DE-He213 Lü, Renqing verfasserin aut Wu, Chongchong verfasserin aut Xiao, Ye verfasserin aut Liang, Fei verfasserin aut Famakinwa, Temilola verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 23(2017), 4 vom: 31. März (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:23 year:2017 number:4 day:31 month:03 https://dx.doi.org/10.1007/s00894-017-3310-3 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_4012 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_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 23 2017 4 31 03 |
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10.1007/s00894-017-3310-3 doi (DE-627)SPR007918941 (SPR)s00894-017-3310-3-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Lin, Jin verfasserin aut A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The interactions between dibenzothiophene (DBT) and N-butyl-N-methylimidazolium tetrafluoroborate ([BMIM][$ BF_{4} $]), N-butyl-N-methylmorpholinium tetrafluoroborate ([Bmmorpholinium][$ BF_{4} $]), N-butyl-N-methylpiperdinium tetrafluoroborate ([BMPiper][$ BF_{4} $]), N-butyl-N-methylpyrrolidinium tetrafluoroborate ([BMPyrro][$ BF_{4} $]), and N-butylpyridinium tetrafluoroborate ([BPY][$ BF_{4} $]) were investigated using density functional theory approach. Geometric, electron, and topological properties were analyzed using natural bond orbital, atoms in molecules theory, and noncovalent interaction methods in order to understand intermolecular interactions between DBT and ionic liquids. The result shows that hydrogen bond and van der Waals interactions are widespread in all the ionic liquids-DBT systems. Ion-π interactions between DBT and cation or anion are also observed, while $ π^{+} $-π interactions are only found in the [BMIM][$ BF_{4} $]-DBT and [BPY][$ BF_{4} $]-DBT systems. The order of interaction energy is [BPY][BF4]-DBT > [BMIM][$ BF_{4} $]-DBT >> [BMPiper][$ BF_{4} $]-DBT > [BMPyrro][$ BF_{4} $]-DBT > [BMmorpholinum][$ BF_{4} $]-DBT. The energies between DBT and the two ionic liquids containing aromatic cations are significantly higher. Dibenzothiophene (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Intermolecular interactions (dpeaa)DE-He213 Ionic liquids (dpeaa)DE-He213 Lü, Renqing verfasserin aut Wu, Chongchong verfasserin aut Xiao, Ye verfasserin aut Liang, Fei verfasserin aut Famakinwa, Temilola verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 23(2017), 4 vom: 31. März (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:23 year:2017 number:4 day:31 month:03 https://dx.doi.org/10.1007/s00894-017-3310-3 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_4012 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_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 23 2017 4 31 03 |
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10.1007/s00894-017-3310-3 doi (DE-627)SPR007918941 (SPR)s00894-017-3310-3-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Lin, Jin verfasserin aut A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The interactions between dibenzothiophene (DBT) and N-butyl-N-methylimidazolium tetrafluoroborate ([BMIM][$ BF_{4} $]), N-butyl-N-methylmorpholinium tetrafluoroborate ([Bmmorpholinium][$ BF_{4} $]), N-butyl-N-methylpiperdinium tetrafluoroborate ([BMPiper][$ BF_{4} $]), N-butyl-N-methylpyrrolidinium tetrafluoroborate ([BMPyrro][$ BF_{4} $]), and N-butylpyridinium tetrafluoroborate ([BPY][$ BF_{4} $]) were investigated using density functional theory approach. Geometric, electron, and topological properties were analyzed using natural bond orbital, atoms in molecules theory, and noncovalent interaction methods in order to understand intermolecular interactions between DBT and ionic liquids. The result shows that hydrogen bond and van der Waals interactions are widespread in all the ionic liquids-DBT systems. Ion-π interactions between DBT and cation or anion are also observed, while $ π^{+} $-π interactions are only found in the [BMIM][$ BF_{4} $]-DBT and [BPY][$ BF_{4} $]-DBT systems. The order of interaction energy is [BPY][BF4]-DBT > [BMIM][$ BF_{4} $]-DBT >> [BMPiper][$ BF_{4} $]-DBT > [BMPyrro][$ BF_{4} $]-DBT > [BMmorpholinum][$ BF_{4} $]-DBT. The energies between DBT and the two ionic liquids containing aromatic cations are significantly higher. Dibenzothiophene (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Intermolecular interactions (dpeaa)DE-He213 Ionic liquids (dpeaa)DE-He213 Lü, Renqing verfasserin aut Wu, Chongchong verfasserin aut Xiao, Ye verfasserin aut Liang, Fei verfasserin aut Famakinwa, Temilola verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 23(2017), 4 vom: 31. März (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:23 year:2017 number:4 day:31 month:03 https://dx.doi.org/10.1007/s00894-017-3310-3 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_4012 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_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 23 2017 4 31 03 |
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10.1007/s00894-017-3310-3 doi (DE-627)SPR007918941 (SPR)s00894-017-3310-3-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Lin, Jin verfasserin aut A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The interactions between dibenzothiophene (DBT) and N-butyl-N-methylimidazolium tetrafluoroborate ([BMIM][$ BF_{4} $]), N-butyl-N-methylmorpholinium tetrafluoroborate ([Bmmorpholinium][$ BF_{4} $]), N-butyl-N-methylpiperdinium tetrafluoroborate ([BMPiper][$ BF_{4} $]), N-butyl-N-methylpyrrolidinium tetrafluoroborate ([BMPyrro][$ BF_{4} $]), and N-butylpyridinium tetrafluoroborate ([BPY][$ BF_{4} $]) were investigated using density functional theory approach. Geometric, electron, and topological properties were analyzed using natural bond orbital, atoms in molecules theory, and noncovalent interaction methods in order to understand intermolecular interactions between DBT and ionic liquids. The result shows that hydrogen bond and van der Waals interactions are widespread in all the ionic liquids-DBT systems. Ion-π interactions between DBT and cation or anion are also observed, while $ π^{+} $-π interactions are only found in the [BMIM][$ BF_{4} $]-DBT and [BPY][$ BF_{4} $]-DBT systems. The order of interaction energy is [BPY][BF4]-DBT > [BMIM][$ BF_{4} $]-DBT >> [BMPiper][$ BF_{4} $]-DBT > [BMPyrro][$ BF_{4} $]-DBT > [BMmorpholinum][$ BF_{4} $]-DBT. The energies between DBT and the two ionic liquids containing aromatic cations are significantly higher. Dibenzothiophene (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Intermolecular interactions (dpeaa)DE-He213 Ionic liquids (dpeaa)DE-He213 Lü, Renqing verfasserin aut Wu, Chongchong verfasserin aut Xiao, Ye verfasserin aut Liang, Fei verfasserin aut Famakinwa, Temilola verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 23(2017), 4 vom: 31. März (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:23 year:2017 number:4 day:31 month:03 https://dx.doi.org/10.1007/s00894-017-3310-3 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_4012 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_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 23 2017 4 31 03 |
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Enthalten in Journal of molecular modeling 23(2017), 4 vom: 31. März volume:23 year:2017 number:4 day:31 month:03 |
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Enthalten in Journal of molecular modeling 23(2017), 4 vom: 31. März volume:23 year:2017 number:4 day:31 month:03 |
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Dibenzothiophene Density functional theory Intermolecular interactions Ionic liquids |
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Lin, Jin @@aut@@ Lü, Renqing @@aut@@ Wu, Chongchong @@aut@@ Xiao, Ye @@aut@@ Liang, Fei @@aut@@ Famakinwa, Temilola @@aut@@ |
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2017-03-31T00:00:00Z |
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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">SPR007918941</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519120418.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201005s2017 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s00894-017-3310-3</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR007918941</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s00894-017-3310-3-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">Lin, Jin</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="2"><subfield code="a">A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2017</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 dibenzothiophene (DBT) and N-butyl-N-methylimidazolium tetrafluoroborate ([BMIM][$ BF_{4} $]), N-butyl-N-methylmorpholinium tetrafluoroborate ([Bmmorpholinium][$ BF_{4} $]), N-butyl-N-methylpiperdinium tetrafluoroborate ([BMPiper][$ BF_{4} $]), N-butyl-N-methylpyrrolidinium tetrafluoroborate ([BMPyrro][$ BF_{4} $]), and N-butylpyridinium tetrafluoroborate ([BPY][$ BF_{4} $]) were investigated using density functional theory approach. Geometric, electron, and topological properties were analyzed using natural bond orbital, atoms in molecules theory, and noncovalent interaction methods in order to understand intermolecular interactions between DBT and ionic liquids. The result shows that hydrogen bond and van der Waals interactions are widespread in all the ionic liquids-DBT systems. Ion-π interactions between DBT and cation or anion are also observed, while $ π^{+} $-π interactions are only found in the [BMIM][$ BF_{4} $]-DBT and [BPY][$ BF_{4} $]-DBT systems. The order of interaction energy is [BPY][BF4]-DBT > [BMIM][$ BF_{4} $]-DBT >> [BMPiper][$ BF_{4} $]-DBT > [BMPyrro][$ BF_{4} $]-DBT > [BMmorpholinum][$ BF_{4} $]-DBT. The energies between DBT and the two ionic liquids containing aromatic cations are significantly higher.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Dibenzothiophene</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Density functional theory</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Intermolecular interactions</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Ionic liquids</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Lü, Renqing</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Wu, Chongchong</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Xiao, Ye</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Liang, Fei</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Famakinwa, Temilola</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">23(2017), 4 vom: 31. 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Lin, Jin |
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Lin, Jin ddc 540 bkl 35.00 bkl 44.42 misc Dibenzothiophene misc Density functional theory misc Intermolecular interactions misc Ionic liquids A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids |
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540 ASE 35.00 bkl 44.42 bkl A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids Dibenzothiophene (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Intermolecular interactions (dpeaa)DE-He213 Ionic liquids (dpeaa)DE-He213 |
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ddc 540 bkl 35.00 bkl 44.42 misc Dibenzothiophene misc Density functional theory misc Intermolecular interactions misc Ionic liquids |
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ddc 540 bkl 35.00 bkl 44.42 misc Dibenzothiophene misc Density functional theory misc Intermolecular interactions misc Ionic liquids |
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ddc 540 bkl 35.00 bkl 44.42 misc Dibenzothiophene misc Density functional theory misc Intermolecular interactions misc Ionic liquids |
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A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids |
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A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids |
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Lin, Jin Lü, Renqing Wu, Chongchong Xiao, Ye Liang, Fei Famakinwa, Temilola |
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Elektronische Aufsätze |
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Lin, Jin |
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density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids |
| title_auth |
A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids |
| abstract |
Abstract The interactions between dibenzothiophene (DBT) and N-butyl-N-methylimidazolium tetrafluoroborate ([BMIM][$ BF_{4} $]), N-butyl-N-methylmorpholinium tetrafluoroborate ([Bmmorpholinium][$ BF_{4} $]), N-butyl-N-methylpiperdinium tetrafluoroborate ([BMPiper][$ BF_{4} $]), N-butyl-N-methylpyrrolidinium tetrafluoroborate ([BMPyrro][$ BF_{4} $]), and N-butylpyridinium tetrafluoroborate ([BPY][$ BF_{4} $]) were investigated using density functional theory approach. Geometric, electron, and topological properties were analyzed using natural bond orbital, atoms in molecules theory, and noncovalent interaction methods in order to understand intermolecular interactions between DBT and ionic liquids. The result shows that hydrogen bond and van der Waals interactions are widespread in all the ionic liquids-DBT systems. Ion-π interactions between DBT and cation or anion are also observed, while $ π^{+} $-π interactions are only found in the [BMIM][$ BF_{4} $]-DBT and [BPY][$ BF_{4} $]-DBT systems. The order of interaction energy is [BPY][BF4]-DBT > [BMIM][$ BF_{4} $]-DBT >> [BMPiper][$ BF_{4} $]-DBT > [BMPyrro][$ BF_{4} $]-DBT > [BMmorpholinum][$ BF_{4} $]-DBT. The energies between DBT and the two ionic liquids containing aromatic cations are significantly higher. |
| abstractGer |
Abstract The interactions between dibenzothiophene (DBT) and N-butyl-N-methylimidazolium tetrafluoroborate ([BMIM][$ BF_{4} $]), N-butyl-N-methylmorpholinium tetrafluoroborate ([Bmmorpholinium][$ BF_{4} $]), N-butyl-N-methylpiperdinium tetrafluoroborate ([BMPiper][$ BF_{4} $]), N-butyl-N-methylpyrrolidinium tetrafluoroborate ([BMPyrro][$ BF_{4} $]), and N-butylpyridinium tetrafluoroborate ([BPY][$ BF_{4} $]) were investigated using density functional theory approach. Geometric, electron, and topological properties were analyzed using natural bond orbital, atoms in molecules theory, and noncovalent interaction methods in order to understand intermolecular interactions between DBT and ionic liquids. The result shows that hydrogen bond and van der Waals interactions are widespread in all the ionic liquids-DBT systems. Ion-π interactions between DBT and cation or anion are also observed, while $ π^{+} $-π interactions are only found in the [BMIM][$ BF_{4} $]-DBT and [BPY][$ BF_{4} $]-DBT systems. The order of interaction energy is [BPY][BF4]-DBT > [BMIM][$ BF_{4} $]-DBT >> [BMPiper][$ BF_{4} $]-DBT > [BMPyrro][$ BF_{4} $]-DBT > [BMmorpholinum][$ BF_{4} $]-DBT. The energies between DBT and the two ionic liquids containing aromatic cations are significantly higher. |
| abstract_unstemmed |
Abstract The interactions between dibenzothiophene (DBT) and N-butyl-N-methylimidazolium tetrafluoroborate ([BMIM][$ BF_{4} $]), N-butyl-N-methylmorpholinium tetrafluoroborate ([Bmmorpholinium][$ BF_{4} $]), N-butyl-N-methylpiperdinium tetrafluoroborate ([BMPiper][$ BF_{4} $]), N-butyl-N-methylpyrrolidinium tetrafluoroborate ([BMPyrro][$ BF_{4} $]), and N-butylpyridinium tetrafluoroborate ([BPY][$ BF_{4} $]) were investigated using density functional theory approach. Geometric, electron, and topological properties were analyzed using natural bond orbital, atoms in molecules theory, and noncovalent interaction methods in order to understand intermolecular interactions between DBT and ionic liquids. The result shows that hydrogen bond and van der Waals interactions are widespread in all the ionic liquids-DBT systems. Ion-π interactions between DBT and cation or anion are also observed, while $ π^{+} $-π interactions are only found in the [BMIM][$ BF_{4} $]-DBT and [BPY][$ BF_{4} $]-DBT systems. The order of interaction energy is [BPY][BF4]-DBT > [BMIM][$ BF_{4} $]-DBT >> [BMPiper][$ BF_{4} $]-DBT > [BMPyrro][$ BF_{4} $]-DBT > [BMmorpholinum][$ BF_{4} $]-DBT. The energies between DBT and the two ionic liquids containing aromatic cations are significantly higher. |
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A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids |
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Lü, Renqing Wu, Chongchong Xiao, Ye Liang, Fei Famakinwa, Temilola |
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| score |
7.4013834 |