Geometry Optimization, Spectral Analysis, Molecular Electrostatic Potential Surface, and Nonlinear Optical Activity of 4-Methyl Anilinium Phenolsulfonate: a DFT Study

摘要: The optimized molecular structure, vibrational frequencies and corresponding assignments as well 1H NMR 13C chemical shifts of 4-methyl anilinium phenolsulfonate have been investigated using quantum calculations. Obtained results, in particular, on the geometric 13C, are good agreement with experimental data. title compound was BHandHLYP WB97XD levels density functional theory. stability molecule arising from hyper-conjugative interaction charge delocalization has studied natural bond orbital analysis. HOMO LUMO analysis is used to determine transfer within molecule. Polarizability hyperpolarizability values calculated at same order find importance nonlinear optics. electrostatic potential simulated demonstrate electrophilic nucleophilic sides compound.