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使用密度泛函理论(DFT)B3LYP/6-31G(d)方法优化得到了3(5)-(9-蒽基)吡唑及其衍生物的基态(S0)分子结构,使用单激发组态相互作用(CIS)/6-31G(d)方法优化得到这些分子的第一单重激发态(S1)的几何结构,并使用含时密度泛函理论(TD-DFT)B3LYP/6-311++G(d,p)方法计算了它们的吸收和发射光谱.计算结果表明,与3(5)-(9-蒽基)吡唑相比,无论取代基是吸电子基团还是供电子基团,衍生物的吸收和发射峰均发生红移,并且当取代基―R=―BH2,―CCl3,―CHO,―NH2时衍生物有较长的吸收波长和发射波长.
The ground state (S0) molecular structures of 3 (5) - (9-anthryl) pyrazoles and their derivatives were optimized using the method of density functional theory (DFT) B3LYP / 6-31G (d) The geometries of the first singlet excited states (S1) of these molecules were optimized by the method of interaction / CIS (6-31G (d)) and were solved using time-dependent density functional theory (TD-DFT) B3LYP / 6-311 + Their absorption and emission spectra were calculated by the + G (d, p) method.The calculated results show that, compared with the 3 (5) - (9-anthryl) pyrazole, whether the substituent is electron-withdrawing group The absorption and emission peaks of the derivatives and derivatives all undergo red shift, and the derivatives have longer absorption and emission wavelengths when the substituents -R = -BH2, -CCl3, -CHO and -NH2.