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dc.contributor.authorRani, Varsha-
dc.contributor.authorTyagi, Akansha-
dc.contributor.authorKumar, Anuj-
dc.identifier.issn0975-0959 (Online); 0301-1208 (Print)-
dc.description.abstractIn 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.en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJPAP Vol.59(01) [January 2021]en_US
dc.subjectNonlinear optical crystalen_US
dc.subjectNatural bond orbital analysisen_US
dc.titleStructural, 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 DFTen_US
Appears in Collections:IJPAP Vol.59(01) [January 2021]

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