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Insights into the cooperativity between multiple interactions of dimethyl sulfoxide with carbon dioxide and water
Author(s) -
Khanh Pham N.,
Phan CamTu D.,
Ho Dai Q.,
Van Vo Quan,
Ngan Vu T.,
Nguyen Minh Tho,
Trung Nguyen T.
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25732
Subject(s) - cooperativity , carbon dioxide , dimethyl sulfoxide , chemistry , sulfoxide , organic chemistry , biochemistry
Interactions of dimethyl sulfoxide with carbon dioxide and water molecules which induce 18 significantly stable complexes are thoroughly investigated. An addition of CO 2 or H 2 O molecules into the DMSO⋯1CO 2 and DMSO⋯1H 2 O systems leads to an increase in the stability of the resulting complexes, in which it is larger for a H 2 O addition than a CO 2 . The overall stabilization energy of the DMSO⋯1,2CO 2 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⋯1,2H 2 O and DMSO⋯1CO 2 ⋯1H 2 O. Remarkably, the complexes of DMSO⋯2H 2 O are found to be more stable than DMSO⋯1CO 2 ⋯1H 2 O and DMSO⋯2CO 2 . The level of the cooperativity of multiple interactions in ternary complexes tends to decrease in going from DMSO⋯2H 2 O to DMSO⋯1CO 2 ⋯1H 2 O and finally to DMSO⋯2CO 2 . 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.