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Vibrational analysis of boldine hydrochloride using QM/MM approach

Misra, Neeraj and Siddiqui, Shamoon Ahmad and Srivastava, Ruby and Pandey, Anoop Kumar and Jain, Sudha (2010) Vibrational analysis of boldine hydrochloride using QM/MM approach. In: Spectroscopy: An International Journal, 24 (5). pp. 483-499.

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Official URL: http://iospress.metapress.com/content/f05g3434640h...

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.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to IOS Press.
Keywords: QM/MM method; FT-IR spectra; boldine hydrochloride; vibrational spectra.
Department/Centre: Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited: 28 Sep 2010 06:48
Last Modified: 28 Sep 2010 06:48
URI: http://eprints.iisc.ernet.in/id/eprint/32464

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