Molecular structure, vibrational spectra and HOMO, LUMO analysis of yohimbine hydrochloride by density functional theory and ab initio Hartree-Fock calculations

被引：21

作者：

Joshi, Bhawani Datt ^{[1
]}

Srivastava, Anubha ^{[1
]}

Tandon, Poonam ^{[1
]}

Jain, Sudha ^{[2
]}

机构：

[1] Univ Lucknow, Dept Phys, Lucknow 226007, Uttar Pradesh, India

[2] Univ Lucknow, Dept Chem, Lucknow 226007, Uttar Pradesh, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2011年 / 82卷 / 01期

关键词：

YHCl; Raman; IR and UV spectra; HOMO; LUMO; DFT calculation; SET MODEL CHEMISTRY; TOTAL ENERGIES; RAMAN; IMPLEMENTATION; SPECTROSCOPY; POTENTIALS; GEOMETRIES; CONTINUUM; DRUGS; TOOL;

D O I：

10.1016/j.saa.2011.07.047

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：270 / 278

页数：9

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