晶体中的分子间相互作用调节分子内激发状态质子转移反应
Hyein Hwang1,2,3, Alasdair Mackenzie4, Michał Andrzej Kochman5,6
1Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.
The journal of physical chemistry. B
|July 28, 2025
概括
晶体包装显著影响激发状态分子内质子转移 (ESIPT) 动态在二甲基 (DHAQ) 异构体. 与溶液相比,晶体中的分子间键改变了质子转移途径.
科学领域:
- 摄影化学的使用.
- 固态化学 固态化学
- 超分子化学 超分子化学
背景情况:
- 质子转移在化学和生物系统中至关重要.
- 激发状态内分子质子转移 (ESIPT) 是基素颜料光稳定性的关键.
- 周围环境极大地影响了质子转移动态.
研究的目的:
- 研究晶体包装如何影响二基 (DHAQ) 异构体中的光诱导质子转移动态.
- 对比DHAQ异构体的晶体相对溶液相中的质子转移.
- 了解分子间相互作用在调节ESIPT中的作用.
主要方法:
- 研究了DHAQ组成异构体的单晶ESIPT动态.
- 在晶体和溶液阶段比较了质子转移行为.
- 分析了晶体包装和分子间键对激发性合和反应途径的影响.
主要成果:
- 在1,4-和1,5-DHAQ异构体的晶体和溶液相之间观察到质子转移动态的实质差异.
- 1,4-和1,5-DHAQ晶体中的分子间结导致了更大的激发性合,改变了反应途径.
- 1,8-DHAQ显示了最小的变化,在晶体中缺乏分子间键.
- 由于分子间相互作用,在1,4-DHAQ晶体中出现了缺乏溶液的ESIPT放松通道.
结论:
- 晶体包装在调节质子转移动态方面发挥着至关重要的作用.
- 分子包装可以通过战略控制来优化固态环境中的反应路径.
- 研究结果提供了对设计材料的见解,这些材料基于晶体结构来定制光物理性质.
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