Raman, infrared and DFT studies of N′-(adamantan-2-ylidene) benzohydrazide, a potential antibacterial agent

The Raman and Fourier transform infrared spectra of the N'-(adamantan-2-ylidene)benzohydrazide molecule (C17H20N20), 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. (C) 2016 Elsevier B.V. All rights reserved.