Comparison of hydrogen and halogen bonds between dimethyl sulfoxide and hypohalous acid: competition and cooperativity
A theoretical study of the complexes formed between dimethyl sulfoxide (DMSO) and hypohalous acid (HOX, X = Cl, Br, and I) has been carried out at the MP2/aug-cc-pVTZ level. For each HOX, four minima binary complexes were found, two mainly with an OH***O hydrogen bond and the other two with an OX***...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
An, Xiulin [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2017 |
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| Rechteinformationen: |
Nutzungsrecht: © 2017 Informa UK Limited, trading as Taylor & Francis Group 2017 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Molecular physics - London : Taylor & Francis, 1958, 115(2017), 14, Seite 1614 |
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| Übergeordnetes Werk: |
volume:115 ; year:2017 ; number:14 ; pages:1614 |
| Links: |
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| DOI / URN: |
10.1080/00268976.2017.1308030 |
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OLC1994710950 |
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| 520 | |a A theoretical study of the complexes formed between dimethyl sulfoxide (DMSO) and hypohalous acid (HOX, X = Cl, Br, and I) has been carried out at the MP2/aug-cc-pVTZ level. For each HOX, four minima binary complexes were found, two mainly with an OH***O hydrogen bond and the other two with an OX***O halogen bond. The hydrogen-bonded complexes are more stable than the halogen-bonded analogues for HOCl and HOBr, while both types of complexes have similar stability in the iodine case. A red shift was found for the associated H-O and X-O bond stretch vibrations and a small blue shift for the distant bonds. As the oxygen of DMSO simultaneously binds with two HOCl molecules, the corresponding interactions are weakened with diminutive effect. This diminutive effect is the largest in the complexes with two OH***O hydrogen bonds but the smallest in those with two OCl***O halogen bonds. | ||
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10.1080/00268976.2017.1308030 doi PQ20171228 (DE-627)OLC1994710950 (DE-599)GBVOLC1994710950 (PRQ)i1734-9ea10b1f0f8f12c1292446bb0512ae2e4f67d2f762f65a307df9dce77c62e9a90 (KEY)0082863720170000115001401614comparisonofhydrogenandhalogenbondsbetweendimethyl DE-627 ger DE-627 rakwb eng 570 530 DE-600 An, Xiulin verfasserin aut Comparison of hydrogen and halogen bonds between dimethyl sulfoxide and hypohalous acid: competition and cooperativity 2017 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier A theoretical study of the complexes formed between dimethyl sulfoxide (DMSO) and hypohalous acid (HOX, X = Cl, Br, and I) has been carried out at the MP2/aug-cc-pVTZ level. For each HOX, four minima binary complexes were found, two mainly with an OH***O hydrogen bond and the other two with an OX***O halogen bond. The hydrogen-bonded complexes are more stable than the halogen-bonded analogues for HOCl and HOBr, while both types of complexes have similar stability in the iodine case. A red shift was found for the associated H-O and X-O bond stretch vibrations and a small blue shift for the distant bonds. As the oxygen of DMSO simultaneously binds with two HOCl molecules, the corresponding interactions are weakened with diminutive effect. This diminutive effect is the largest in the complexes with two OH***O hydrogen bonds but the smallest in those with two OCl***O halogen bonds. Nutzungsrecht: © 2017 Informa UK Limited, trading as Taylor & Francis Group 2017 halogen bond Hydrogen bond cooperativity competition Blue shift Hydrogen bonding Doppler effect Red shift Sulfoxides Dimethyl sulfoxide Iodine Chemical bonds Hydrogen Hydrogen bonds Yang, Xin oth Xiao, Bo oth Cheng, Jianbo oth Li, Qingzhong oth Enthalten in Molecular physics London : Taylor & Francis, 1958 115(2017), 14, Seite 1614 (DE-627)129602140 (DE-600)241517-3 (DE-576)015095878 0026-8976 nnns volume:115 year:2017 number:14 pages:1614 http://dx.doi.org/10.1080/00268976.2017.1308030 Volltext http://www.tandfonline.com/doi/abs/10.1080/00268976.2017.1308030 https://search.proquest.com/docview/1903916959 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 AR 115 2017 14 1614 |
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10.1080/00268976.2017.1308030 doi PQ20171228 (DE-627)OLC1994710950 (DE-599)GBVOLC1994710950 (PRQ)i1734-9ea10b1f0f8f12c1292446bb0512ae2e4f67d2f762f65a307df9dce77c62e9a90 (KEY)0082863720170000115001401614comparisonofhydrogenandhalogenbondsbetweendimethyl DE-627 ger DE-627 rakwb eng 570 530 DE-600 An, Xiulin verfasserin aut Comparison of hydrogen and halogen bonds between dimethyl sulfoxide and hypohalous acid: competition and cooperativity 2017 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier A theoretical study of the complexes formed between dimethyl sulfoxide (DMSO) and hypohalous acid (HOX, X = Cl, Br, and I) has been carried out at the MP2/aug-cc-pVTZ level. For each HOX, four minima binary complexes were found, two mainly with an OH***O hydrogen bond and the other two with an OX***O halogen bond. The hydrogen-bonded complexes are more stable than the halogen-bonded analogues for HOCl and HOBr, while both types of complexes have similar stability in the iodine case. A red shift was found for the associated H-O and X-O bond stretch vibrations and a small blue shift for the distant bonds. As the oxygen of DMSO simultaneously binds with two HOCl molecules, the corresponding interactions are weakened with diminutive effect. This diminutive effect is the largest in the complexes with two OH***O hydrogen bonds but the smallest in those with two OCl***O halogen bonds. Nutzungsrecht: © 2017 Informa UK Limited, trading as Taylor & Francis Group 2017 halogen bond Hydrogen bond cooperativity competition Blue shift Hydrogen bonding Doppler effect Red shift Sulfoxides Dimethyl sulfoxide Iodine Chemical bonds Hydrogen Hydrogen bonds Yang, Xin oth Xiao, Bo oth Cheng, Jianbo oth Li, Qingzhong oth Enthalten in Molecular physics London : Taylor & Francis, 1958 115(2017), 14, Seite 1614 (DE-627)129602140 (DE-600)241517-3 (DE-576)015095878 0026-8976 nnns volume:115 year:2017 number:14 pages:1614 http://dx.doi.org/10.1080/00268976.2017.1308030 Volltext http://www.tandfonline.com/doi/abs/10.1080/00268976.2017.1308030 https://search.proquest.com/docview/1903916959 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 AR 115 2017 14 1614 |
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10.1080/00268976.2017.1308030 doi PQ20171228 (DE-627)OLC1994710950 (DE-599)GBVOLC1994710950 (PRQ)i1734-9ea10b1f0f8f12c1292446bb0512ae2e4f67d2f762f65a307df9dce77c62e9a90 (KEY)0082863720170000115001401614comparisonofhydrogenandhalogenbondsbetweendimethyl DE-627 ger DE-627 rakwb eng 570 530 DE-600 An, Xiulin verfasserin aut Comparison of hydrogen and halogen bonds between dimethyl sulfoxide and hypohalous acid: competition and cooperativity 2017 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier A theoretical study of the complexes formed between dimethyl sulfoxide (DMSO) and hypohalous acid (HOX, X = Cl, Br, and I) has been carried out at the MP2/aug-cc-pVTZ level. For each HOX, four minima binary complexes were found, two mainly with an OH***O hydrogen bond and the other two with an OX***O halogen bond. The hydrogen-bonded complexes are more stable than the halogen-bonded analogues for HOCl and HOBr, while both types of complexes have similar stability in the iodine case. A red shift was found for the associated H-O and X-O bond stretch vibrations and a small blue shift for the distant bonds. As the oxygen of DMSO simultaneously binds with two HOCl molecules, the corresponding interactions are weakened with diminutive effect. This diminutive effect is the largest in the complexes with two OH***O hydrogen bonds but the smallest in those with two OCl***O halogen bonds. Nutzungsrecht: © 2017 Informa UK Limited, trading as Taylor & Francis Group 2017 halogen bond Hydrogen bond cooperativity competition Blue shift Hydrogen bonding Doppler effect Red shift Sulfoxides Dimethyl sulfoxide Iodine Chemical bonds Hydrogen Hydrogen bonds Yang, Xin oth Xiao, Bo oth Cheng, Jianbo oth Li, Qingzhong oth Enthalten in Molecular physics London : Taylor & Francis, 1958 115(2017), 14, Seite 1614 (DE-627)129602140 (DE-600)241517-3 (DE-576)015095878 0026-8976 nnns volume:115 year:2017 number:14 pages:1614 http://dx.doi.org/10.1080/00268976.2017.1308030 Volltext http://www.tandfonline.com/doi/abs/10.1080/00268976.2017.1308030 https://search.proquest.com/docview/1903916959 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 AR 115 2017 14 1614 |
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570 530 DE-600 Comparison of hydrogen and halogen bonds between dimethyl sulfoxide and hypohalous acid: competition and cooperativity halogen bond Hydrogen bond cooperativity competition Blue shift Hydrogen bonding Doppler effect Red shift Sulfoxides Dimethyl sulfoxide Iodine Chemical bonds Hydrogen Hydrogen bonds |
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ddc 570 misc halogen bond misc Hydrogen bond misc cooperativity misc competition misc Blue shift misc Hydrogen bonding misc Doppler effect misc Red shift misc Sulfoxides misc Dimethyl sulfoxide misc Iodine misc Chemical bonds misc Hydrogen misc Hydrogen bonds |
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Comparison of hydrogen and halogen bonds between dimethyl sulfoxide and hypohalous acid: competition and cooperativity |
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Comparison of hydrogen and halogen bonds between dimethyl sulfoxide and hypohalous acid: competition and cooperativity |
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Molecular physics |
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comparison of hydrogen and halogen bonds between dimethyl sulfoxide and hypohalous acid: competition and cooperativity |
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Comparison of hydrogen and halogen bonds between dimethyl sulfoxide and hypohalous acid: competition and cooperativity |
| abstract |
A theoretical study of the complexes formed between dimethyl sulfoxide (DMSO) and hypohalous acid (HOX, X = Cl, Br, and I) has been carried out at the MP2/aug-cc-pVTZ level. For each HOX, four minima binary complexes were found, two mainly with an OH***O hydrogen bond and the other two with an OX***O halogen bond. The hydrogen-bonded complexes are more stable than the halogen-bonded analogues for HOCl and HOBr, while both types of complexes have similar stability in the iodine case. A red shift was found for the associated H-O and X-O bond stretch vibrations and a small blue shift for the distant bonds. As the oxygen of DMSO simultaneously binds with two HOCl molecules, the corresponding interactions are weakened with diminutive effect. This diminutive effect is the largest in the complexes with two OH***O hydrogen bonds but the smallest in those with two OCl***O halogen bonds. |
| abstractGer |
A theoretical study of the complexes formed between dimethyl sulfoxide (DMSO) and hypohalous acid (HOX, X = Cl, Br, and I) has been carried out at the MP2/aug-cc-pVTZ level. For each HOX, four minima binary complexes were found, two mainly with an OH***O hydrogen bond and the other two with an OX***O halogen bond. The hydrogen-bonded complexes are more stable than the halogen-bonded analogues for HOCl and HOBr, while both types of complexes have similar stability in the iodine case. A red shift was found for the associated H-O and X-O bond stretch vibrations and a small blue shift for the distant bonds. As the oxygen of DMSO simultaneously binds with two HOCl molecules, the corresponding interactions are weakened with diminutive effect. This diminutive effect is the largest in the complexes with two OH***O hydrogen bonds but the smallest in those with two OCl***O halogen bonds. |
| abstract_unstemmed |
A theoretical study of the complexes formed between dimethyl sulfoxide (DMSO) and hypohalous acid (HOX, X = Cl, Br, and I) has been carried out at the MP2/aug-cc-pVTZ level. For each HOX, four minima binary complexes were found, two mainly with an OH***O hydrogen bond and the other two with an OX***O halogen bond. The hydrogen-bonded complexes are more stable than the halogen-bonded analogues for HOCl and HOBr, while both types of complexes have similar stability in the iodine case. A red shift was found for the associated H-O and X-O bond stretch vibrations and a small blue shift for the distant bonds. As the oxygen of DMSO simultaneously binds with two HOCl molecules, the corresponding interactions are weakened with diminutive effect. This diminutive effect is the largest in the complexes with two OH***O hydrogen bonds but the smallest in those with two OCl***O halogen bonds. |
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Comparison of hydrogen and halogen bonds between dimethyl sulfoxide and hypohalous acid: competition and cooperativity |
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http://dx.doi.org/10.1080/00268976.2017.1308030 http://www.tandfonline.com/doi/abs/10.1080/00268976.2017.1308030 https://search.proquest.com/docview/1903916959 |
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Yang, Xin Xiao, Bo Cheng, Jianbo Li, Qingzhong |
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