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 shu

Effect of Substituents on the Optical Properties of 3(5)-(9-Anthryl) Pyrazole

1.
School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China

Received Date: 29 October 2010
Available Online: 18 January 2011
Fund Project: 国家自然科学基金(20973088) (20973088)辽宁省高校创新团队基金(2007T091, 2008T106)资助项目 (2007T091, 2008T106)

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.
- Absorption spectrum,
- Fluorescence emission spectrum,
- 3(5)-(9-Anthryl) pyrazole,
- Excited state
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沈阳化工大学材料科学与工程学院沈阳 110142