Neeraj Misra, Shamoon Ahmad Siddiqui, Ruby Srivastava, Anoop Kumar Pandey, Sudha Jain, "Vibrational analysis of boldine hydrochloride using QM/MM approach", Journal of Spectroscopy, vol. 24, Article ID 595081, 17 pages, 2010. https://doi.org/10.3233/SPE-2010-0463
Vibrational analysis of boldine hydrochloride using QM/MM approach
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.
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