Citation: WANG Kun-Peng, WANG Chang-Sheng. Effect of Substituents on the Optical Properties of 3(5)-(9-Anthryl) Pyrazole[J]. Acta Physico-Chimica Sinica, 2011, 27(03): 589-594. doi: 10.3866/PKU.WHXB20110303
取代基对3(5)-(9-蒽基)吡唑光学性质的影响
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.
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关键词:
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吸收光谱
- / 荧光发射光谱
- / 3(5)-(9-蒽基)吡唑
- / 激发态
English
Effect of Substituents on the Optical Properties of 3(5)-(9-Anthryl) Pyrazole
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 od candidates for longer absorption wavelength materials and for longer fluorescence emission wavelength materials.
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