About: 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.

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: 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. Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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, 16 and 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. 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, 16 and 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. (en)
Title	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. 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. (en)
skos:prefLabel	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. 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. (en)
skos:notation	RIV/61388955:_____/03:54030028!RIV/2004/AV0/A54004/N
http://linked.open.../vavai/riv/strany	1032;1039
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A032), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika	7
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Hobza, Pavel Mrázková, Eva
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	609503
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/03:54030028
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	DONOR; fluorobenzene; spectroscopy (en)
http://linked.open.../riv/klicoveSlovo	DONOR spectroscopy fluorobenzene
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[94F390407E0A]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry. A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure and dynamics of complex molecular systems and biomolecules
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	107
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Mrázková, Eva
http://linked.open...n/vavai/riv/zamer	Objasňování zákonitostí vztahů struktury a vlastností - zejména dynamiky a chemické reaktivity - látek a molekulárních systémů
issn	1089-5639
number of pages	8 (xsd:int)

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 58 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software