原始硫的光诱导环到链转换:非亚动态动力学模拟
Qi Sun1, Jean-Luc Brédas1, Veaceslav Coropceanu1
1Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721-0041, United States.
元素硫环在光激发后 femtosecond内经历超快速的键断裂. 这种转化为聚合物链可能发生在分子达到最低能量状态之前.
科学领域:
- 材料科学 材料科学 材料科学
- 化学物理 化学物理
- 计算化学计算化学
背景情况:
- 高硫聚合物具有多种应用.
- 了解元素硫的环到链转化至关重要.
研究的目的:
- 在光刺激后研究元素硫环的超快动力学.
- 阐明环到链转换的机制.
主要方法:
- 先进的非adiabatic动力学模拟.
- 激发状态转换的分析.
主要成果:
- 硫环结合的断裂发生在几十 femtoseconds内.
- 分子在键断裂时主要处于单点兴奋状态 (S1).
- S1状态放松到三重 (T1) 和地面 (S0) 状态发生在40-450 fs.
结论:
- 光刺激启动硫链的快速聚合,然后放松到基本状态.
- 提供高时间分辨率洞察硫环激发状态动态.
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