Author/Authors :
Ghiasi. Reza Department of Chemistry - East Tehran Branch, Islamic Azad University, Tehran , Heidarbeigi, Azadeh Department of Chemistry - East Tehran Branch, Islamic Azad University, Tehran
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.
