СПЕКТРОСКОПИЧЕСКАЯ ХАРАКТЕРИЗАЦИЯ, ПОВЕРХНОСТЬ ХИРШФЕЛЬДА, РАСЧЕТЫ МЕТОДАМИ DFT И TD-DFT трет-БУТИЛФЕНЭТИЛКАРБАМАТА И 1,1-ДИМЕТИЛ-3-ФЕНЭТИЛМОЧЕВИНЫ

Tert-butylphenethylcarbamate (1) and 1,1-dimethyl-3-phenethylurea (2) were synthesized, and their structures were confirmed by NMR, FTIR, and mass spectrometry techniques. The experimental spectroscopic data of 1 and 2 were compared with the corresponding calculated ones obtained by density functional theory (DFT) and time-dependent DFT methods, for which the hybrid functionals B3LYP, B3P86, and PBE0 combined with the 6-311++G(d,p) basis set were tested. The solvent effect was considered using the implicit model - integral equation formalism-polarizable continuum model (IEFPCM). Relatively good correlation (R 2  > 90%) was obtained between the experimental and predicted spectral data. The conformational effect on the absorption maximum l max  was negligible, that is, l max  of different conformers varied by less than 0.01 nm . Hirshfeld surface analysis and electrostatic potential calculations of the closest intermolecular contacts between active atoms of 1 and 2 revealed that the closest interactions were between hydrogen atoms of 39.6 and 46.3%, respectively.