Molecular properties of betahistine—an ab initio study

被引：0
|
作者：
Roman Boča
Juraj Štofko
机构：
[1] University of SS Cyril and Methodius,Faculty of Natural Sciences
[2] University of SS Cyril and Methodius,Faculty of Health Sciences
来源：
Chemical Papers | 2023年 / 77卷
关键词：
Betahistine; calculations; Molecular properties; Chemical potential; Chemical hardness;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Betahistine 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.
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页码：6419 / 6423
页数：4
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