Effect of aqueous medium on molecular structure, vibrations, electronic transitions and natural bond orbitals of carbamazepine: A DFT study

ABSTRACT

Effect of aqueous medium on the optimised parameters, vibrations, electronic transitions and bond orbitals of carbamazepine molecule has been reported using Density Functional Theory calculations. We initially optimized the structure of the molecule in vapour phase and in water and than by placing water molecule at different sites in the vicinity of carbamazepine molecule. Subsequently vibrational frequencies have been calculated for optimized molecule. Vibrational spectra of carbamazepine have also been reported. We further report the simulated electronic transitions and detailed natural bond orbital population analysis in both the phases.

KEYWORDS:

• Carbamazepine
• solvation
• density functional theory
• natural bond orbitals
• vibrational spectra

Acknowledgments

Author thanks UGC for meritorious fellowship and SAIF for recording of the FTIR spectra.