Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations.

M Suhasini,E Sailatha,S Gunasekaran,G R Ramkumaar

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy（2015）

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摘要

•The optimized geometry and vibrational assignments with PED were computed using DFT method.•The HOMO, LUMO energy gap were theoretically predicted.•Hyperpolarizability and NBO analysis of the molecule were studied.•A thermodynamics properties of the title compound was calculated at the different temperatures.•NMR chemical shift of the molecule were studied.

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关键词

Carbamazepine,UV,Vibrational spectra,RHF,DFT

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