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

0468719 - MBÚ 2017 RIV US eng J - Journal Article
Kroutil, O. - Minofar, Babak - Kabeláč, M.
Structure and dynamics of solvated hydrogenoxalate and oxalate anions: theoretical study.
Journal of Molecular Modeling. Roč. 22, č. 9 (2016), s. 210. ISSN 1610-2940. E-ISSN 0948-5023
Institutional support: RVO:61388971
Keywords : Ab initio molecular dynamics * oxalic acid anions * Potential energy surface
Subject RIV: EE - Microbiology, Virology
Impact factor: 1.425, year: 2016

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.
Permanent Link: http://hdl.handle.net/11104/0267389