中文摘要：

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.

英文摘要：

The ground state （S0） structures of 3（5）-（9-anthryl） pyrazole and its derivatives were obtained using the density functional theory （DFT） B3LYP/6-31G（d） method.The first singlet excited state （S1） structures were optimized using the singlet-excitation configuration interaction （CIS）/6-31G（d） method.The absorption and emission spectra were then evaluated using the time-dependent density functional theory （TD-DFT） B3LYP method with the 6-311＋＋G（d,p） basis set.Our calculation results reveal that for all the derivatives （electron-withdrawing groups or electron-donating groups） the calculated absorption and fluorescence emission wavelength values all show red shifts compared with the parent 3（5）-（9-anthryl） pyrazole.We also find that compared with the parent 3（5）-（9-anthryl） pyrazole,the derivatives with ―R= ―BH2,― CCl3,― CHO,― NH2 are good candidates for longer absorption wavelength materials and for longer fluorescence emission wavelength materials.