Molecular characterization of yohimbine hydrochloride using vibrational spectroscopy and quantum chemical calculations

Authors

  • Bhawani Datt Joshi Department of Physics, University of Lucknow, Lucknow and Department of Physics, Siddhanath Sc. Campus, Mahendranagar, Tribhuvan University
  • Poonam Tandon Department of Physics, University of Lucknow, Lucknow
  • Sudha Jain Department of Chemistry, University of Lucknow, Lucknow

DOI:

https://doi.org/10.3126/bibechana.v8i0.4923

Keywords:

YHCl, vibrational spectroscopy, ESP, ab initio and DFT calculations

Abstract

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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Published

2012-01-15

How to Cite

Joshi, B. D., Tandon, P., & Jain, S. (2012). Molecular characterization of yohimbine hydrochloride using vibrational spectroscopy and quantum chemical calculations. BIBECHANA, 8, 73–80. https://doi.org/10.3126/bibechana.v8i0.4923

Issue

Vol. 8 (2012)

Section

Research Articles

License

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