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

• Raman and FT-IR spectra of the C17H20N2O molecule in crystalline phase.
• DFT modeling of the trans- and cis-conformer and dimer.
• Vibrational assignment.

The Raman and Fourier transform infrared spectra of the N′-(adamantan-2-ylidene)benzohydrazide molecule (C17H20N2O), 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.

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