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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25732
|2 doi
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|a pubmed24n0971.xml
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|a (DE-627)NLM291421520
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|a (NLM)30511414
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Khanh, Pham N
|e verfasserin
|4 aut
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|a Insights into the cooperativity between multiple interactions of dimethyl sulfoxide with carbon dioxide and water
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 06.03.2020
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|a Date Revised 06.03.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a Interactions of dimethyl sulfoxide with carbon dioxide and water molecules which induce 18 significantly stable complexes are thoroughly investigated. An addition of CO2 or H2 O molecules into the DMSO⋯1CO2 and DMSO⋯1H2 O systems leads to an increase in the stability of the resulting complexes, in which it is larger for a H2 O addition than a CO2 . The overall stabilization energy of the DMSO⋯1,2CO2 is mainly contributed by the S=O⋯C Lewis acid-base interaction, whereas the O - H⋯O hydrogen bond plays a significant role in stabilizing complexes of DMSO⋯1,2H2 O and DMSO⋯1CO2 ⋯1H2 O. Remarkably, the complexes of DMSO⋯2H2 O are found to be more stable than DMSO⋯1CO2 ⋯1H2 O and DMSO⋯2CO2 . The level of the cooperativity of multiple interactions in ternary complexes tends to decrease in going from DMSO⋯2H2 O to DMSO⋯1CO2 ⋯1H2 O and finally to DMSO⋯2CO2 . It is generally found that the red shift of the O - H bond involved in an O - H⋯O hydrogen bond increases while the blue shift of a C - H bond in a C - H⋯O hydrogen bond decreases when a cooperative effect occurs in ternary complexes as compared to those of the corresponding binary complexes. © 2018 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a DMSO
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|a Lewis acid-base interaction
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|a carbon dioxide
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|a chalcogen-chalcogen interaction
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|a cooperativity
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|a hydrogen bond
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|a Phan, Cam-Tu D
|e verfasserin
|4 aut
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|a Ho, Dai Q
|e verfasserin
|4 aut
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|a Van Vo, Quan
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Ngan, Vu T
|e verfasserin
|4 aut
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| 700 |
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|a Nguyen, Minh Tho
|e verfasserin
|4 aut
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| 700 |
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|a Trung, Nguyen T
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 2 vom: 15. Jan., Seite 464-474
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:40
|g year:2019
|g number:2
|g day:15
|g month:01
|g pages:464-474
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|u http://dx.doi.org/10.1002/jcc.25732
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