关于墨氨酸染料光电子性能的理论研究
Ritu Tomar1, Leonardo Bernasconi2, Daniele Fazzi3,4
1Mulliken Center for Theoretical Chemistry, Clausius-Institut Für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4, Bonn 53115, Germany.
The journal of physical chemistry. A
|November 14, 2023
概括
准确计算梅洛的光电子特性是一项挑战. 考虑到溶剂效应的TDCP-DFT和GW-BSE方法,最好复制这些极性分子的实验激发能量.
科学领域:
- 计算化学计算化学
- 材料科学 材料科学 材料科学
- 量子化学 是一个量子化学.
背景情况:
- 墨酸是极性 π 结合分子,具有显著的自我组装和光电子性质.
- 准确的理论预测它们的结构和电子特性,特别是激发能,仍然是量子化学方法的挑战.
研究的目的:
- 评估各种理论方法的可靠性,以计算捐赠/接受者 merocyanines 的光电子特性.
- 为了研究溶剂效应对梅洛氨激发能和分子几何学的影响.
- 确定最准确的计算方法来预测梅罗西安S0-S1激发能.
主要方法:
- 评估了时间依赖密度函数理论 (TD-DFT),GW-BSE,STEOM-DLPNO-CCSD,以及CASSCF/NEVPT2-FIC方法. 这些方法是:
- 介绍并测试了一种全电子扰动方法:依赖时间的合-扰动密度函数理论 (TDCP-DFT).
- 在半经验紧密结合水平上采样了分子配置空间,重点关注溶剂效应 (介电常数).
主要成果:
- 激发能在很大程度上取决于梅洛西亚宁的结构和溶剂介电常数.
- 极地溶剂环境显著改变了梅洛的几何形状,影响了计算的激发能.
- 当包括溶剂效应时,TDCP-DFT和GW-BSE方法与实验激发能量达成最佳一致.
结论:
- 准确的量子化学计算需要明确考虑溶剂效应和分子几何学.
- TDCP-DFT和GW-BSE是可靠的方法来预测梅洛的光电子特性.
- 可以使用TDCP-DFT来研究 merocyanine 分子晶体中的激发能.
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