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Abstract
The theoretical and experimental analysis of 2-phenyl sulfanyl aniline was detailed in the present study. The B3LYP method with a 6-311++G (d, p) basis set was used to obtain the optimal structure. The 2PSA compound was characterized by FT-IR, FT-Raman and UV-Vis spectral studies. The intermolecular contact of 2PSA was studied by Hirshfeld surface analysis whereas an intra-molecular hydrogen bonding interaction was examined through atoms in molecule analysis. MESP recognizes the nucleophilic and electrophilic regions of inter and intra-non-covalent interaction. Natural bond orbital analysis reveals the interactions between the donor and acceptor. The nonlinear optical (NLO) behavior of the 2PSA compound was investigated by the computed value of the first-order hyperpolarizability. The good NLO quality of the compound has been confirmed through optical analysis, Urbach energy, extinction coefficient, and other parameters.
Disclosure statement
No potential conflict of interest was reported by the author(s).