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

الموضوعات :

Reza Ghiasi ¹ , Azadeh Heidarbeigi ²

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تاريخ الإرسال : 17 الإثنين , ربيع الأول, 1437 تاريخ التأكيد : 17 الإثنين , ربيع الأول, 1437 تاريخ الإصدار : 18 الخميس , ذو الحجة, 1436

الکلمات المفتاحية:

ملخص المقالة :

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.