Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418542 | Journal of Molecular Structure: THEOCHEM | 2007 | 8 Pages |
Abstract
A theoretical study of the interaction of tetramethylammonium cation with chlorine anion and 2,5-dihydroxybenzoic acid modeling a carboxylic group and an aromatic ring of side radicals of proteins has been performed by the DFT/B3LYP/6-31++Gââ and MP2/6-31++Gââ theoretical methods. To evaluate how the solvation affects the interaction, the Polarizable Continuum Models method has been employed. The calculated interaction energies of the noncovalent complexes were compared with the experimental data describing the stability of some noncovalent complexes of a dication of bisquaternary ammonium salt decamethoximun with Clâ and 2,5-dihydroxybenzoic acid obtained with the mass-spectrometric technique.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Vlada Pashynska, Marina Kosevich, Stepan Stepanian, Ludwik Adamowicz,