Abstract
The molecular dynamics simulations of the structure of the N (')-(adamantan-2-ylidene) benzohydrazide followed by the quantum chemical calculations at the DFT level of theory have identified four stable conformers of this potential antibacterial agent in solution: one "central" cis- and three ("central", "left" and "right") trans-conformers. The UV-Vis absorption spectrum in the 220-320 nm region in the ethanol solution reveals two bands that can be primarily explained based on the ab initio calculations of the spectral characteristics of the "side" trans-conformers at the MRPT level of theory. However, the close energy values for the calculated cis- S (1) a dagger S (0) and "side" trans- S (2) a dagger S (0) transitions cannot exclude the presence of cis-conformer in solution. Therefore, the data obtained show that the coexistence of both trans-conformers and cis-conformer should be taken into consideration when studying the pharmaceutical properties of the title molecule.