Applying Density Functional Theory to Study NLO Properties of Benzyne-Based Chromophores
محورهای موضوعی : پلیمر
Reza Ghiasi
1
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Azadeh Heidarbeigi
2
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کلید واژه:
چکیده مقاله :
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.
