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.
引用
收藏
页码：6419 / 6423
页数：4
相关论文
共 50 条
  • [1] Molecular properties of betahistine-an ab initio study
    Boca, Roman
    Stofko, Juraj
    CHEMICAL PAPERS, 2023, 77 (10) : 6419 - 6423
  • [2] Ab initio study of molecular properties of l-tyrosine
    Roman Boča
    Juraj Štofko
    Richard Imrich
    Journal of Molecular Modeling, 2023, 29
  • [3] Ab initio study of molecular properties of l-tyrosine
    Boca, Roman
    Stofko, Juraj
    Imrich, Richard
    JOURNAL OF MOLECULAR MODELING, 2023, 29 (08)
  • [4] An ab initio study of diazirine: equilibrium structure and molecular properties
    Puzzarini, C
    Gambi, A
    Cazzoli, G
    JOURNAL OF MOLECULAR STRUCTURE, 2004, 695 : 203 - 210
  • [5] Ab initio study of the ground state properties of molecular oxygen
    Minaev, BF
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2004, 60 (05) : 1027 - 1041
  • [6] AB INITIO STUDY OF MOLECULAR GEOMETRY AND PROPERTIES OF NITROSYL FLUORIDE
    PEYERIMHOFF, SD
    BUENKER, RJ
    THEORETICA CHIMICA ACTA, 1967, 9 (02): : 103 - +
  • [7] AB-INITIO STUDY OF MOLECULAR GEOMETRIES AND THEIR RELATIONSHIP TO MOLECULAR-PROPERTIES
    DELBENE, JE
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1974, : 77 - 77
  • [8] The molecular structure and some properties of hydroxymatairesinol.: An ab initio study
    Taskinen, A
    Eklund, P
    Sjöholm, R
    Hotokka, A
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 677 (1-3): : 113 - 124
  • [9] Ab initio study of spectroscopic properties of the calcium hydride molecular ion
    Habli, H.
    Ghalla, H.
    Oujia, B.
    Gadea, F. X.
    EUROPEAN PHYSICAL JOURNAL D, 2011, 64 (01): : 5 - 19
  • [10] Properties of molten Ge chalcogenides:: an ab initio molecular dynamics study
    Raty, JY
    Gaspard, JP
    Bichara, C
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2003, 15 (01) : S167 - S173
12345