Molecular structure, spectroscopic (FT-IR, FT Raman, UV, NMR and THz) investigation and hyperpolarizability studies of 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one

Kumar, Rajesh and Kumar, Amit and Deval, Vipin and Gupta, Archana and Tandon, Poonam and Patil, P S and Deshmukh, Prathmesh and Chaturvedi, Deepika and Watve, J G (2017) Molecular structure, spectroscopic (FT-IR, FT Raman, UV, NMR and THz) investigation and hyperpolarizability studies of 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one. In: JOURNAL OF MOLECULAR STRUCTURE, 1129 . pp. 292-304.

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Abstract

In the present work, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of the chalcone derivative 3-(2-Chloro-6-fluoropheny1)-1-(2-thienyl) prop-2-en-1-one (2C6F2SC) is reported. Initial geometry generated from single crystal X-ray diffraction parameters was minimized at DFT level employing B3LYP/6-311++G (d,p) without any constraint to the potential energy surface. The molecule has been characterized using various experimental techniques FT-IR, FT-Raman, UV-Vis, H-1 NMR, TD-THz and the spectroscopic data have been analyzed theoretically by Density Functional Theory (DFT) method. Harmonic vibrational frequencies were calculated theoretically using the optimized ground state geometry and the spectra were interpreted by means of potential energy distribution. Time Dependent Density Functional Theory (TD-DFT) has been used to calculate energies, absorption wavelengths, oscillator strengths of electronic singlet-singlet transitions. The calculated energy and oscillator strength complement with the experimental findings. The HOMO-LUMO energy gap explains the charge interaction taking place within the molecule. Good correlations between the experimental H-1 NMR chemical shifts and calculated GIAO shielding tensors were found. Stability of the molecule, hyperconjugative interactions and charge delocalization has been analyzed by natural bond orbital (NBO) analysis. The first order hyperpolarizability (beta) of this molecular system and related properties (mu, <alpha> and Delta alpha) have been calculated using the finite-field approach. (C) 2016 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Publication:	JOURNAL OF MOLECULAR STRUCTURE
Additional Information:	Copy right for this article belongs to the ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	07 Jan 2017 10:09
Last Modified:	07 Jan 2017 10:09
URI:	http://eprints.iisc.ac.in/id/eprint/55900

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