Gayathri B. H, R. Kamble, Jagadeesh Prasad D
Dec 1, 2019
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Chemical Data Collections
Abstract
Abstract The novel N-(2,6-dichlorophenyl)-4-(naphthalen-2-yl)-1,3-thiazol-2-amine(6) was synthesized and characterized by FT-IR,1H-NMR, LC-Mass, UV-Visible spectra, TGA/DTA and elemental analysis. Its molecular structure was solved by single crystal X-ray diffraction method. The compound crystallized in the triclinic system with the space group P-1. The percentage of intermolecular contacts and distribution of electrostatic potential of crystal structure was determined by Hirshfeld surface analysis. Predicted electronic absorption spectra from TD-DFT calculation was analyzed by comparing with the experimental UV–Vis (200–800 nm) spectrum. Frontier molecular orbital (FMO) analysis was investigated to study the electronic transitions within a molecule using theoretical calculations with B3LYP/6-311G(d, p) basis set.