Sandip S. Pathade, V. A. Adole, B. Jagdale
Jul 30, 2020
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Material Science Research India
Abstract
The current examination deals with a detailed investigation on the computational study of 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-phenyl4,5-dihydro-1H-pyrazole (CPMPP) by using density functional theory (DFT). CPMPP is synthesized and characterized by UV-Visible, FT-IR, 1H NMR, and 13C NMR spectroscopic methods. The molecular structure, optimized geometrical parameters, and vibrational assignments have been established employing the DFT method, the B3LYP method, and the 6-311++G (d,p) basis set. Frontier molecular orbital (FMO) analysis and various global reactivity parameters are also discussed for the better comprehension of the chemical reactivity. Theoretical and Experimental; UV-Visible analysis is compared and a good deal of agreement is found. Experimental vibrational frequencies were compared with the theoretical IR spectrum to mark the correct vibrational assignments. Molecular electrostatic surface potential (MESP) and Mulliken atomic charges are computed at the same level of theory to locate the charge density. Absorption energies, excitation energy, oscillator strength, and transitions have been computed at TD-B3LYP/6311++G (d,p) level of theory for B3LYP/6-311++G (d,p) optimized geometry. Material Science Research India www.materialsciencejournal.org ISSN: 0973-3469, Vol.17, (Special Issue) 2020, Pg. 27-40 CONTACT Thansing B. Pawar Pawartbpawar03@gmail.com Department of Chemistry, Loknete Vyankatrao Hiray Arts, Science and Commerce College Panchavati, (Affiliated to SP Pune University) Nashik-422 003, India. © 2020 The Author(s). Published by Oriental Scientific Publishing Company This is an Open Access article licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License Doi: http://dx.doi.org/10.13005/msri.17.special-issue1.05 Article History Received: 21 June 2020 Accepted: 25 July 2020