Synthesis, crystal structure and studies of physical parameters of novel compound N-(2,6-dichlorophenyl)-4-(naphthalen-2-yl)-1,3-thiazol-2-amine

Gayathri, H. B. and Kamble, Ravindra R. and Jagadeesh Prasad, D. and Bhavya, N. R. and Lokanath, N. K. and Mahendra, M. and Laxmana, K. and Prakash, Karegoudar (2019) Synthesis, crystal structure and studies of physical parameters of novel compound N-(2,6-dichlorophenyl)-4-(naphthalen-2-yl)-1,3-thiazol-2-amine. Chemical Data Collections, 24. ISSN 2405-8300

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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.

Item Type:	Article
Uncontrolled Keywords:	1,3-thiazole, Synthesis, Crystal structure, Hirshfeld surface, HOMO-LUMO, Electronic absorption spectra
Subjects:	C Chemical Science > Chemistry D Physical Science > Physics
Divisions:	Department of > Physics
Depositing User:	C Swapna Library Assistant
Date Deposited:	21 Nov 2025 07:56
Last Modified:	21 Nov 2025 07:56
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17972

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