Abstract
AbstractBetahistine serves as a medicament widely used in curing some diseases related to the nervous system. Its molecular properties have been studied by ab initio MO-LCAO-SCF method followed by the correction to the electron correlation (MP2) in vacuo as well as in water as a solvent. The chemical potential (electronegativity) and chemical hardness were verified as valuable molecular descriptors and compared with structurally analogous species.
Funder
APVV Slovakia
VEGA Slovakia
University of SS. Cyril and Methodius in Trnava
Publisher
Springer Science and Business Media LLC
Subject
Materials Chemistry,Industrial and Manufacturing Engineering,General Chemical Engineering,Biochemistry,General Chemistry