Structure and dynamics of solvated hydrogenoxalate and oxalate anions: theoretical study

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60076658:12110/16:43890736 RIV/60076658:12310/16:43890736

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Structure and dynamics of solvated hydrogenoxalate and oxalate anions: theoretical study

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Structure and dynamics of solvated hydrogenoxalate and oxalate anions: theoretical study

Popis výsledku anglicky

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.

Druh

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

CEP obor

EE - Mikrobiologie, virologie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Modeling

ISSN

1610-2940

e-ISSN

—

Svazek periodika

22

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

—

Kód UT WoS článku

000382748100015

EID výsledku v databázi Scopus

2-s2.0-84983316459