Hydration of Sulpho and Methyl Groups in Dimethyl Sulfoxide is Accompanied by Formation of Red-Shifted Hydrogen Bonds and Improper Blue-Shifted Hydrogen Bonds: An ab initio Quantum Chemical Study.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030028" target="_blank" >RIV/61388955:_____/03:54030028 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Hydration of Sulpho and Methyl Groups in Dimethyl Sulfoxide is Accompanied by Formation of Red-Shifted Hydrogen Bonds and Improper Blue-Shifted Hydrogen Bonds: An ab initio Quantum Chemical Study.

Original language description

In this study the hydration of dimethyl sulfoxide was investigated by means of molecular dynamics (MD) simulations and quantum chemical correlated ab initio calculations. MD simulations show the hydration sites when the systems are exposed to 1, 3, 6, 16and 32 water molecules. Various DMSO...(H2O)n (n=1-3) complexes where waters hydrate sulpho and methyl groups were then re-optimized at the ab initio level. It was shown that the elongation of the S=O bond resulting from hydration represents the dominant feature which triggered the secondary geometrical reorganization and led to the contraction of both the S-C bond as well as the majority of C-H bonds. While the elongation of the S=O bond is accompanied by a red shift of the respective stretch frequency, contraction of C-H bonds gives a blue shift to the C-H stretch frequencies. Blue shifts of the C-H stretch frequencies were also partially explained by the influence of the electrostatic field of hydrating waters.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2003

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry. A

ISSN

1089-5639

e-ISSN

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Volume of the periodical

107

Issue of the periodical within the volume

7

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

1032-1039

UT code for WoS article

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EID of the result in the Scopus database

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