Applying Density Functional Theory to Study NLO Properties of Benzyne-Based Chromophores

Ghiasi, Reza; Heidarbeigi, Azadeh

Manuscript ID : 518040 Visit : 211 Page: 7 - 17

20.1001.1.20083815.2015.9.4.1.4

Article Type: Original Research

Applying Density Functional Theory to Study NLO Properties of Benzyne-Based Chromophores

Subject Areas : Polymer

Reza Ghiasi ¹ , Azadeh Heidarbeigi ²

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Received: 2015-12-28 Accepted : 2015-12-28 Published : 2015-10-01

Keywords:

Abstract :

Density Functional Theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of Benzyne-Based Chromophores at B3LYP/6-31G(d,p) level. The effects on the hyperpolarizabilities of various donor and acceptor substituent (H, F, Cl, Br, Me, NH2, OH, NH3+, COOH, CHO, CN, NO,NO2 ) were studied. The results revealed a significant influence of the substituent on the first hyperpolarizability of this compound.

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Applying Density Functional Theory to Study NLO Properties of Benzyne-Based Chromophores