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

Document Type: Research Paper



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.