One- and two-photon absorption properties of quadrupolar A-π-D-π-A dyes with donors of varying strengths.,Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

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One- and two-photon absorption properties of quadrupolar A-π-D-π-A dyes with donors of varying strengths.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2020-01-13 , DOI: 10.1016/j.saa.2019.118015
Yitong Zhang ₁ , Jiaxin Guo ₁ , Xinrui Li ₁ , Meiyu Zhao ₂ , Qiang Wei ₃ , Peng Song ₁

Affiliation

In this work, the one- and two-photon absorption properties of two quadrupolar A-π-D-π-A dyes, featuring carbazole and triphenylamine as donors of varying strengths, are calculated using density functional theory. The characteristics of two-photon excitation are analysed by using the three-state model closest to the real physical process. By taking the intermediate state as a bridge, the charge transfer characteristics in the two-photon excitation process are studied in detail by using various visualisation methods. Comparing the intramolecular charge transfer (ICT) characteristics shows that increasing the ability of the push-pull electrons of the central substituents, thus increasing the intramolecular charge transfer, is a more efficient method to enhance the molecular σtp. Our study promotes a deeper understanding of the design of A-π-D-π-A molecules with large cross-sections in two-photon absorption.

中文翻译：

具有不同强度供体的四极A-π-D-π-A染料的单光子和双光子吸收特性。

在这项工作中，使用密度泛函理论计算了以咔唑和三苯胺为不同强度供体的两种四极A-π-D-π-A染料的单光子吸收特性和两光子吸收特性。通过使用最接近实际物理过程的三态模型来分析双光子激发的特性。以中间状态为桥梁，通过各种可视化方法详细研究了双光子激发过程中的电荷转移特性。比较分子内电荷转移（ICT）特性表明，增加中心取代基的推挽电子的能力，从而增加分子内电荷转移，是提高分子σtp的更有效方法。

更新日期：2020-01-14

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