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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Complex Frequency-Dependent Polarizability through the p - pi* Excitation Energy of Azobenzene Molecules by a Combined Charge-Transfer and Point-Dipole Interaction Model
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Complex Frequency-Dependent Polarizability through the p - pi* Excitation Energy of Azobenzene Molecules by a Combined Charge-Transfer and Point-Dipole Interaction Model

机译：电荷转移和点-偶极子相互作用模型通过偶氮苯分子的p-> pi *激发能实现复杂的频率相关极化率

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摘要

The complex frequency-dependent polarizability and pi ? pi* excitation energy of azobenzene compounds are investigated by a combined charge-transfer and point-dipole interaction (CT/PDI) model. To parametrize the model, we adopted time-dependent density functional theory (TDDFT) calculations of the frequency-dependent polarizability extended with excited-state lifetimes to include also its imaginary part. The results of the CT/PDI model are compared with the TDDFT calculations and experimental data demonstrating that the CT/PDI model is fully capable to reproduce the static polarizability as well as the pi ? pi* excitation energy for these compounds. In particular, azobenzene molecules with different functional groups in the para-position have been included serving as a severe test of the model. The pi ? pi* excitation is to a large extent localized to the azo bond, and substituting with electron-donating or electron-attracting groups on the phenyl rings results in charge-transfer effects and a shift in the excitation energy giving rise to azobenzene compounds with a range of different colors. In the CT/PDI model, the pi ? pi* excitation in azobenzenes is manifested as drastically increasing atomic induced dipole moments in the azo group as well as in the adjacent carbon atoms, whereas the shifts in the excitation energies are due to charge-transfer effects.
机译：复数频率相关的极化率和π？通过电荷转移和点-偶极相互作用（CT / PDI）组合模型研究了偶氮苯化合物的pi *激发能。为了对模型进行参数化，我们采用了随时间变化的密度泛函理论（TDDFT），计算了随激发态寿命而扩展的随频率变化的极化率，其中还包括了虚部。将CT / PDI模型的结果与TDDFT计算和实验数据进行比较，证明CT / PDI模型完全能够再现静态极化率以及pi？这些化合物的pi *激发能。特别地，已包括在对位具有不同官能团的偶氮苯分子，作为对该模型的严格测试。 pi？ pi *激发在很大程度上局限于偶氮键，并用苯环上的给电子或吸电子基团取代会产生电荷转移效应，激发能发生位移，从而形成范围为不同的颜色。在CT / PDI模型中，pi？偶氮苯中的pi *激发表现为在偶氮基团以及相邻的碳原子中原子诱导的偶极矩急剧增加，而激发能的移动是由于电荷转移效应引起的。

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