Quantum Chemical Computational Study on Chlorocholine Chloride and Bromocholine Bromide

This study deals with the conformational and spectral analysis of chlorocholine chloride and bromocholine bromide by means of theoretical calculations. The optimized molecular structures and vibrational frequencies and also H-1 and C-13 NMR shift values of the compounds have been calculated using density functional theory method with 6-311++G(d,p) basis set. The comparison of their experimental and calculated IR, Raman and NMR spectra of the compounds has indicated that the spectra of two optimized conformers can simultaneously exist in one experimental spectrum. Thus, it was concluded that the compounds simultaneously exist in two conformations in the ground state. The natural bond orbital (NBO) analysis has also supported the simultaneous exiting of two conformers for the both compounds. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program.