Tert-butylphenethylcarbamate (1) and 1,1-dimethyl-3-phenethylurea (2) were synthesized, and their structures were confi rmed 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 (R² > 90%) was obtained between the experimental and predicted spectral data. The conformational effect on the absorption maximum λ_max was negligible, that is, λ_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.

合成了叔丁基苯乙基氨基甲酸酯（1）和1,1-二甲基-3-苯乙基脲（2），并通过NMR，FTIR和质谱技术确定了它们的结构。将1和2的实验光谱数据与通过密度泛函理论（DFT）和随时间变化的DFT方法获得的相应计算值进行比较，针对这些数据，混合功能B3LYP，B3P86和PBE0与6-311 ++ G组合测试了（d，p）基组。使用隐式模型-积分方程形式主义可极化连续体模型（IEFPCM）考虑了溶剂效应。相对良好的相关性（R ²> 90％）在实验和预测光谱数据之间获得。对最大吸收波长_λmax的构象影响可以忽略，即不同构象异构体的_λmax变化小于0.01 nm。Hirshfeld表面分析和1和2的活性原子之间最紧密的分子间接触的静电势计算表明，最接近的相互作用分别是39.6％和46.3％的氢原子之间。