Structure and dynamics of solvated hydrogenoxalate and oxalate anions: theoretical study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388971%3A_____%2F16%3A00468719" target="_blank" >RIV/61388971:_____/16:00468719 - isvavai.cz</a>
Alternative codes found
RIV/60076658:12110/16:43890736 RIV/60076658:12310/16:43890736
Result on the web
<a href="http://dx.doi.org/10.1007/s00894-016-3075-0" target="_blank" >http://dx.doi.org/10.1007/s00894-016-3075-0</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-016-3075-0" target="_blank" >10.1007/s00894-016-3075-0</a>
Alternative languages
Result language
angličtina
Original language name
Structure and dynamics of solvated hydrogenoxalate and oxalate anions: theoretical study
Original language description
Hydrogenoxalate (charge - 1) and oxalate (charge - 2) anions and their solvated forms were studied by various computational techniques. Ab initio quantum chemical calculations in gas phase, in implicit solvent and microsolvated (up to 32 water molecules) environment were performed in order to explore a potential energy surface of both anions. The solvation envelope of water molecules around them and the role of water on the conformation of the anions was revealed by means of Born-Oppenheimer molecular dynamics simulations and optimization procedures. The structure of the anions was found to be dependent on the number of water molecules in the solvation shell. A subtle interplay between intramolecular and intermolecular hydrogen bonding dictates the final conformation and thus an explicit solvent model is necessary for a proper description of this phenomena.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
EE - Microbiology, virology
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Modeling
ISSN
1610-2940
e-ISSN
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Volume of the periodical
22
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
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UT code for WoS article
000382748100015
EID of the result in the Scopus database
2-s2.0-84983316459