物理化学学报2011，Vol.27Issue(3)：589-594,6.
取代基对3(5)-(9-蒽基)吡唑光学性质的影响
Effect of Substituents on the Optical Properties of 3(5)-(9-Anthryl) Pyrazole
摘要
Abstract
The ground state (So) 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, - CCI3, - CHO, - NH2 are good candidates for longer absorption wavelength materials and for longer fluorescence emission wavelength materials.关键词
吸收光谱/荧光发射光谱/3(5)-(9-蒽基)吡唑/激发态Key words
Absorption spectrum/Fluorescence emission spectrum/3(5)-(9-Anthryl) pyrazole/Excited state分类
化学化工引用本文复制引用
王昆鹏,王长生..取代基对3(5)-(9-蒽基)吡唑光学性质的影响[J].物理化学学报,2011,27(3):589-594,6.基金项目
The project was supported by the National Natural Science Foundation of China (20973088) and Research Fund of the Educational Department of Liaoning Province,China (2007T091,2008T106) （20973088）
国家自然科学基金(20973088)和辽宁省高校创新团队基金(2007T091,2008T106)资助项目 （20973088）
