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首页> 外文期刊>International Journal of Quantum Chemistry >Luminescent compounds diphenylboron analogs of Alq(3) and its methyl substituents: A theoretical investigation of their electronic and spectroscopic properties
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Luminescent compounds diphenylboron analogs of Alq(3) and its methyl substituents: A theoretical investigation of their electronic and spectroscopic properties

机译：Alq（3）及其甲基取代基的发光化合物二苯硼类似物：其电子和光谱性质的理论研究

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摘要

The absorption and emission energies for diphenylboron analogs of Alq(3) (Ph(2)Bq) and its methyl substituents (Ph(2)Bmq) were systematically investigated at the Zerner's intermediate neglect of differential overlap (ZINDO), configuration interaction singles (CIS), and time-dependent density functional theory (TD-DFT) levels of theory. The lowest excited-state geometries were optimized at the ab initio CIS level. The TD-DFT method provides the most reliable results for the absorption and emission transition energies, compared with other methods. Moreover, the TD-DFT calculations reliably estimate the changes of absorption and emission lambda(max) values upon methyl substitution, with errors of 1.2% and 1.8%, respectively. The Stokes shifts are well reproduced by TD-DFT calculations. Various density functional theory methods have been tested and the B3LYP functional clearly seems to be the best choice for this class of compounds. (C) 2005 Wiley Periodicals, Inc.
机译：Alq（3）（Ph（2）Bq）及其甲基取代基（Ph（2）Bmq）的二苯硼类似物的吸收和发射能是在Zerner忽略差异重叠（ZINDO）的中间阶段系统地研究的，配置相互作用单CIS），以及与时间有关的密度泛函理论（TD-DFT）的水平理论。最低的激发态几何形状在从头算CIS级别进行了优化。与其他方法相比，TD-DFT方法为吸收和发射跃迁能提供了最可靠的结果。此外，TD-DFT计算可靠地估计了甲基取代后吸收和发射λ（max）值的变化，误差分别为1.2％和1.8％。 TD-DFT计算很好地再现了斯托克斯位移。已经测试了各种密度泛函理论方法，显然B3LYP泛函似乎是此类化合物的最佳选择。 （C）2005 Wiley期刊公司

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