Effect of aqueous medium on molecular structure, vibrations, electronic transitions and natural bond orbitals of carbamazepine: A DFT study. Issue 185 (22nd November 2017)

• Record Type: Journal Article
• Authors: Sachdeva, Ritika; Kaur, Prabhjot; Soni, Abhinav; Singh, V. P.; Saini, G. S. S.
• Is Part Of: Integrated ferroelectrics. Issue 185(2017)
• Page Start: 109
• Page End: 126
• Publication Date: 2017-11-22
• Subjects: Carbamazepine -- solvation -- density functional theory -- natural bond orbitals -- vibrational spectra; Ferroelectric devices -- Periodicals; Integrated circuits -- Periodicals; 537.244805
• DOI: 10.1080/10584587.2017.1370347
• Languages: English
• ISSNs: 1058-4587

Abstract

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.