Vibrational spectra, effect of solvents in UV-visible, electronic properties, charge distribution, molecular interaction and Fukui analysis on 3-amino-2,5-dichloropyridine
Author:
Joseph Deepthi1, Alharbi Naiyf S.2, Abbas Ghulam3, Sambantham Muthu4
Affiliation:
1. Department of Electrical and Electronics Engineering , Vel Tech Multi Tech Dr. Rangarajan Dr. Sakunthala Engineering College , Avadi, Chennai 600 062 , Tamil Nadu , India 2. Department of Botany and Microbiology , College of Science, King Saud University , P.O. Box 2455 , Riyadh 11451 , Saudi Arabia 3. Institute of Inorganic Chemistry, Karlsruhe Institute of Technology , Engesserstr 15, 76131 Karlsruhe , Germany 4. Department of Physics , Arignar Anna Government Arts College , Cheyyar , 604407 , Tamil Nadu , India
Abstract
Abstract
FT-Raman, UV-visible, infrared Fourier transform, and DFT approaches, were used on molecule 3-amino-2,5-dichloropyridine. An extensive analysis of the vibrational distribution energy has been undertaken for the complete assignments for all the vibrations. Also carried out atoms in molecules theory of topological analysis, reduced density gradient and electron localization function. The contacts among the giver and acceptor were studied through natural bond orbital. The estimated values for the orbital of the highest and orbital of the lowest for various solvents reflect the electron stimulation properties. The electronic transition was obtained by ultraviolet-visible spectroscopy and time dependent-density function theory method with several solvents. The molecule’s reactive regions are obtained by Fukui function and MEP exploration. The compound was subjected to non-linear optical investigations to determine its dipole moment, first-order polarizability, and hyperpolarizability.
Publisher
Walter de Gruyter GmbH
Subject
Physical and Theoretical Chemistry
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