SPECTRAL ANALYSIS OF 3-(ADAMANTAN-1-YL)-4-ETHYL-1-[(4-PHENYL-PIPERAZINE-1-YL)METHYL]-1H-1,2,4-TRIAZOLE-5(4H)-THIONE

The vibrational IR and Raman spectra of the adamantane-containing compound of 3-(adamantan-1-yl)-4-ethyl-1-[(4-phenyl-piperazine-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione, promising for drug design, were examined in the ranges 3200-650 and 3200-150 cm^-1. The UV/Vis spectrum of the solution of the compound in ethanol was measured in the range 450-200 nm. On the basis of full geometry optimization within the framework of density functional theory (DFT) in B3LYP/cc-pVDZ approximation, the equilibrium configuration of the molecule was determined and IR and Raman vibrational spectra were calculated. Based on this, the experimental vibrational IR and Raman spectra were interpreted and the biological activity indices were predicted. The UV/Vis spectrum of the title compound was simulated at the time-dependent DFT/CAM-B3LYP/cc-pVDZ level with and without solvent effects and at the ab initio multi-reference perturbation theory XMCQDPT2 level. It is established that the simulation of the UV/Vis spectrum using multi-reference XMCQDPT2 approximation, in contrast to the single-reference DFT method, very successfully agrees with the experimental data, which is probably a consequence of intramolecular charge transfer.

3-(адамантан-1-ил)-4-этил-1-[(4-фенилпиперазин-1-ил)метил]-1H-1,2,4-три­азол-5(4H)-тион, ИК спектр, спектр КР, электронный спектр поглощения, теория функционала плотности, многоопорное приближение теории возмущений, биологическая активность, 3-(adamantan-1-yl)-4-ethyl-1-[(4-phenyl-piperazine-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione, FT-IR spectrum, Raman spectrum, UV/Vis spectrum, density functional theory, multi-reference perturbation theory, biological activity

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