Molecular characterization of yohimbine hydrochloride using vibrational spectroscopy and quantum chemical calculations
DOI:
https://doi.org/10.3126/bibechana.v8i0.4923Keywords:
YHCl, vibrational spectroscopy, ESP, ab initio and DFT calculationsAbstract
In this work, we have performed the extraction of yohimbine hydrochloride (C21H27ClN2O3) (YHCl). The optimized geometry, total energy, potential energy surface and vibrational wavenumbers of YHCl have been determined by using ab initio Hartree–Fock (HF) and density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set. The calculated wavenumbers are scaled by a proper scaling factor. A selected number of vibrational assignments are provided for the observed Raman and IR spectra.
Keywords: YHCl; vibrational spectroscopy; ESP; ab initio and DFT calculations
DOI: http://dx.doi.org/10.3126/bibechana.v8i0.4923
BIBECHANA 8 (2012) 73-80
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