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Title: Structural, spectroscopic, electronic, and nonlinear optical behavior investigations of π conjugated organic nonlinear optical chalcone derivative 3-(2,3-dichlorophenyl)-1-(pyridine-2-yl)prop-2-en-1-one using DFT
Authors: Rani, Varsha
Tyagi, Akansha
Kumar, Anuj
Keywords: Nonlinear optical crystal;DFT;Natural bond orbital analysis;HOMO-LUMO;Hyperpolarizability
Issue Date: Jan-2021
Publisher: NISCAIR-CSIR, India
Abstract: In this paper, we have reported the computational studies of structural, spectroscopicand electronic behavior of a chalcone derivative:3-(2,3- dichlorophenyl)-1-(pyridine-2- yl)prop-2-en-1-one (DCPP) nonlinear optical crystal. The geometry of DCPP molecule have been optimized using density functional theory (DFT) at B3LYP level having extended basis set 6-311++G(d,p) with the help of Gaussian 09W program package. Taking this optimized geometry FTIR spectrum was simulated and analyzed quantitatively with the help of calculated potential energy distribution (PED). For finding the reactivity sites and to understand electronic and optical behavior, natural bond orbital (NBO), the electrostatic potential surface map with isodensity surface, and HOMO-LUMO analysis were also presented. Finally, the nonlinear optical behavior of this chalcone derivative was studied by calculating dipole moment (µ), polarizability (α) and hyperpolarizability (β) values. The calculated hyperpolarizability βtot of DCPP is 17.4593×10-30esu which is about 90 times greater than urea (β= 0.1947× 10-30 esu). This higher value of hyperpolarizability βtot confirms that the present molecule DCPP is a potential candidate for Nonlinear Optical applications.
Page(s): 48-62
ISSN: 0975-0959 (Online); 0301-1208 (Print)
Appears in Collections:IJPAP Vol.59(01) [January 2021]

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