title: Molecular structure, vibrational spectra and HOMO, LUMO analysis of yohimbine hydrochloride by density functional theory and ab initio Hartree-Fock calculations.
abstract: Yohimbine hydrochloride (YHCl) is an aphrodisiac and promoted for erectile dysfunction, weight loss and depression. The optimized geometry, total energy, potential energy surface and vibrational wavenumbers of yohimbine hydrochloride have been determined using ab initio, Hartree-Fock (HF) and density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set. A complete vibrational assignment is provided for the observed Raman and IR spectra of YHCl. The UV absorption spectrum was examined in ethanol solvent and compared with the calculated one in gas phase as well as in solvent environment (polarizable continuum model, PCM) using TD-DFT/6-31G basis set. These methods are proposed as a tool to be applied in the structural characterization of YHCl. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap are presented.
authors.affiliation: Department of Physics, University of Lucknow, Lucknow 226 007, India.
authors.forename: Bhawani Datt
authors.initials: BD
authors.lastname: Joshi
authors.forename: Anubha
authors.initials: A
authors.lastname: Srivastava
authors.forename: Poonam
authors.initials: P
authors.lastname: Tandon
authors.forename: Sudha
authors.initials: S
authors.lastname: Jain
mesh_terms: D002623:Chemistry Techniques, Analytical / Q000379:methods; D002626:Chemistry, Pharmaceutical / Q000379:methods; D000431:Ethanol / Q000737:chemistry; D008968:Molecular Conformation; D015394:Molecular Structure; D010936:Plant Extracts / Q000378:metabolism; D011789:Quantum Theory; D011926:Rauwolfia / Q000378:metabolism; D012997:Solvents / Q000737:chemistry; D013055:Spectrophotometry, Infrared / Q000379:methods; D013056:Spectrophotometry, Ultraviolet / Q000379:methods; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods*; D014732:Vibration; D015016:Yohimbine / Q000737:chemistry
chemical_list: D010936:Plant Extracts; D012997:Solvents; D015016:Yohimbine; D000431:Ethanol