ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Molecular properties of betahistine—an ab initio study

Roman Boča and Juraj Štofko

Faculty of Natural Sciences, University of SS Cyril and Methodius, Trnava, Slovakia

E-mail: roman.boca@ucm.sk

Received: 23 March 2023  Accepted: 13 May 2023

Abstract:

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.

Keywords: Betahistine; ab initio calculations; Molecular properties; Chemical potential; Chemical hardness

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-023-02873-6

Chemical Papers 77 (10) 6419–6423 (2023)