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
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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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