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.

Kód výsledku v 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>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

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.

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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.

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/LN00A032" target="_blank" >LN00A032: Struktura a dynamika komplexních molekulových systémů a biomolekul</a><br>

Návaznosti

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

Rok uplatnění

2003

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry. A

ISSN

1089-5639

e-ISSN

—

Svazek periodika

107

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

1032-1039

Kód UT WoS článku

—

EID výsledku v databázi Scopus

—