Abstract：
: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. Graphical Abstract Solvated hydrogenoxalate and oxalate anions.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Kroutil O,Minofar B,Kabeláč Mdoi
10.1007/s00894-016-3075-0subject
Has Abstractpub_date
2016-09-01 00:00:00pages
210issue
9eissn
1610-2940issn
0948-5023pii
10.1007/s00894-016-3075-0journal_volume
22pub_type
杂志文章abstract：:Molecular-dynamics (MD) simulations of urea crystals of different shapes (cubic, rectangular prismatic, and sheet) have been performed using our previously published force field for urea. This force field has been validated by calculating values for the cohesive energy, sublimation temperature, and melting point from ...
journal_title：Journal of molecular modeling
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更新日期：2016-06-01 00:00:00
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更新日期：2012-02-01 00:00:00
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更新日期：2012-06-01 00:00:00
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更新日期：2019-04-25 00:00:00
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更新日期：2019-06-11 00:00:00
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更新日期：2008-10-01 00:00:00
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更新日期：2015-02-01 00:00:00
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更新日期：2013-01-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2012-02-01 00:00:00
