M. Shundalau, E. Al-Abdullah, E. Shabunya-Klyachkovskaya
Jul 5, 2016
Citations
0
Influential Citations
23
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The Raman and Fourier transform infrared spectra of the N ′-(adamantan-2-ylidene)benzohydrazide molecule (C 17 H 20 N 2 O), a potential antibacterial agent, were examined in the ranges of 3500–300 cm −1 and 3500–650 cm −1 , respectively. The density functional theory calculations were performed for the geometric structures and vibrational spectra for the two conformers ( cis - and trans -) and for the dimer of the title molecule. On the basis of full geometry optimization at the B3LYP/cc-pVDZ level of the theory, the equilibrium configurations were determined; Raman and IR vibrational spectra were calculated and compared with the experimental ones. The experimental vibrational Raman and infrared spectra were interpreted. The calculations for the trans -conformer were found to describe better the experimentally observed vibrational modes for the crystalline phase than the calculations which were performed for the cis -conformer and for the dimer.