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- W2275752227 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." @default.
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- W2275752227 date "2016-07-01" @default.
- W2275752227 modified "2023-09-27" @default.
- W2275752227 title "Raman, infrared and DFT studies of N′-(adamantan-2-ylidene)benzohydrazide, a potential antibacterial agent" @default.
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- W2275752227 doi "https://doi.org/10.1016/j.molstruc.2016.02.092" @default.
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