封装的斯蒂尔烯的形状和光
Demeter Tzeli1, Giannoula Theodorakopoulos, Ioannis D Petsalakis
1Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou, Athens 116 35, Greece.
Journal of the American Chemical Society
|February 1, 2012
概括
封装会影响跨静基光. 在大囊中,光持续存在,但在小囊中,由于几何扭曲和非辐射衰变,它被灭.
科学领域:
- 计算化学计算化学
- 光物理学的光学物理学
- 超分子化学 超分子化学
背景情况:
- 斯蒂尔的光对其分子环境敏感.
- 在狭窄的空间中控制分子构造和光物理性质具有重要意义.
研究的目的:
- 从理论上解释关于囊中的stilbene光的实验发现.
- 为了阐明封装对斯蒂尔基的形状和排放光谱的影响.
主要方法:
- 密度函数理论 (DFT) 和时间依赖的DFT (TDDFT) 计算.
- 使用多个层次的理论,包括B3LYP,CAM-B3LYP,M06-2X,PBE0和oB97X-D.
- 在所有计算中使用6-31G{\displaystyle 6-31G}{\displaystyle 6-31G}{\displaystyle 6-31G}{\displaystyle 6-31G}{\displaystyle 6-31G}{\displaystyle 6-31G}{\displaystyle 6-31G}{\displaystyle 6-31G}{\displaystyle 6-31G}{\displaystyle 6-31G}{\displaystyle d,p}}
主要成果:
- 计算的光谱与实验观测一致.
- 超静基光在大的囊中保持,但在小的囊中灭.
- 封装在一个小子中会扭曲基本状态,并通过形交叉导致非辐射衰变.
结论:
- 小囊中的分子几何变化抑制了光.
- 囊的尺寸和几何形状显著影响着斯蒂尔的光物理行为.
- 理论计算提供了对封装stilbene的实验结果的可靠解释.
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