Molecular structure, spectroscopic properties (FT-IR, Micro-Raman, and UV-vis), and DFT calculations of minaprine


Gokce H., Bahceli S.

OPTICS AND SPECTROSCOPY, vol.117, no.1, pp.82-95, 2014 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 117 Issue: 1
  • Publication Date: 2014
  • Doi Number: 10.1134/s0030400x14040110
  • Title of Journal : OPTICS AND SPECTROSCOPY
  • Page Numbers: pp.82-95

Abstract

Molecular geometry, experimental vibrational wavenumbers, electronic properties, and quantum chemical calculations of minaprine (C17H22N4O center dot 2HCl), (with synonym, dihydrochloride salt of N-(4-methyl-6-phenyl-3-pyridazinyl)-4-morpholineethamine) which is widely used as a psychotropic drug at medicinal treatment, in the ground state by using density functional theory (DFT/B3LYP) method with 6-31++G(d,p) basis set have been presented for the first time. The comparison of the observed fundamental vibrational frequencies were in a very good agreement with the experimental data. Furthermore, UV-vis TD-DFT calculations, the highest occupied molecular orbitals (HOMO-1, HOMO), lowest unoccupied molecular orbitals (LUMO, LUMO + 1), molecular electrostatic potential (MEP) surface, atomic charges and thermodynamic properties of minaprine molecule have been theoretically calculated and simulated at the mentioned level.