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Spectroscopy
Volume 24, Issue 5, Pages 483-499
http://dx.doi.org/10.3233/SPE-2010-0463

Vibrational analysis of boldine hydrochloride using QM/MM approach

Neeraj Misra,1,4 Shamoon Ahmad Siddiqui,2 Ruby Srivastava,1 Anoop Kumar Pandey,1 and Sudha Jain3

1Department of Physics, Lucknow University, Lucknow, India
2Molecular Biophysics Unit, Indian institute of Science, Bangalore, India
3Department of Chemistry, Lucknow University, Lucknow, India
4B-981, sector-A, Mahanagar, Lucknow 226006, India

Copyright © 2010 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

A complete vibrational analysis was performed on the molecular structure of boldine hydrochloride using QM/MM method. The equilibrium geometry, harmonic vibrational frequencies and infrared intensities were calculated by QM/MM method with B3LYP/6-31G(d) and universal force field (UFF) combination using ONIOM code. We found the geometry obtained by the QM/MM method to be very accurate, and we can use this rapid method in place of time consuming ab initio methods for large molecules. A detailed interpretation of the infrared spectra of boldine hydrochloride is reported. The scaled theoretical wave numbers are in perfect agreement with the experimental values. The FT-IR spectra of boldine hydrochloride in the region 4000–500 cm–1 were recorded in CsI (solid phase) and in chloroform with concentration 5 and 10 mg/ml.