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<strong><p>Structural, spectroscopic, electronic, and nonlinear optical behavior investigations of  <span style="font-family: symbol;"></span> conjugated organic nonlinear optical chalcone derivative 3-(2,3-dichlorophenyl)-1-(pyridine-2-yl)prop-2-en-1-one using DFT</p></strong>

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Title Statement <strong><p>Structural, spectroscopic, electronic, and nonlinear optical behavior investigations of  <span style="font-family: symbol;"></span> conjugated organic nonlinear optical chalcone derivative 3-(2,3-dichlorophenyl)-1-(pyridine-2-yl)prop-2-en-1-one using DFT</p></strong>
 
Added Entry - Uncontrolled Name Rani, Varsha ; Chaudhary Charan Singh University
Kumar, Anuj ; Chaudhary Charan Singh University
Tyagi, Akansha ; Chaudhary Charan Singh University
 
Uncontrolled Index Term Atomic and Molecular physics
Nonlinear optical crystal; DFT; Natural bond orbital analysis; HOMO-LUMO; Hyperpolarizability
 
Summary, etc. <p>In this paper we have reported the computational studies of structural, spectroscopic and 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 sets 6-311++G(d,p), 6-311+G(d,p), and 6-311G(d,p) with the help of Gaussian 09W program package. The structure parameters calculated with 6-311++G(d,p) basis set have shown best matching with experimental data having  R<sup>2</sup> value  equal to 0.99. Taking this optimized geometry FTIR spectra were 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 calcone derivative was studied by calculating dipole moment (m), polarizability(a) and hyperpolarizability (b) values. The calculated hyperpolarizability b<sub>tot</sub> of DCPP is 17.4593×10<sup>-30</sup> esu which is about 90 times greater than urea (β= 0.1947× 10-30 esu). This higher value of hyperpolarizability b<sub>tot </sub>confirms that the present molecule DCPP is a potential candidate for Nonlinear Optical applications.</p>
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2021-01-08 10:02:07
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/36925
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 59, ##issue.no## 1 (2021): Indian Journal of Pure & Applied Physics
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/36925/465514594
http://op.niscair.res.in/index.php/IJPAP/article/download/36925/465514595
 
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