深度红移和双晶的计算设计和合成
David B Konrad1,2,3, Gökcen Savasci2,4, Lars Allmendinger1
1Department of Pharmacy, Ludwig-Maximilians-University Munich, Butenandtstraße 5-13, Munich 81377, Germany.
Journal of the American Chemical Society
|March 26, 2020
概括
我们通过计算设计了一种卓越的亚博光开关. 新的二--二- (dfdc) 亚博为生物光学应用提供了对光诱导异构体生成的增强控制.
科学领域:
- 摄影化学
- 有机化学
- 材料科学
背景情况:
- 由于其可逆光诱导的异构化,阿佐被广泛用作光开关.
- 阿佐的光物理特性对芳香环上的替代模式非常敏感.
- 了解结构属性关系对于设计先进的亚博衍生物至关重要.
研究的目的:
- 通过计算来研究正氧化对阿佐光物理性能的电子和几何效应.
- 设计并通过计算验证一种具有改进光交换特性的新型亚博衍生物.
- 通过实验合成和表征设计的亚博,用于潜在的生物光学应用.
主要方法:
- 计算分析 (例如,DFT计算) 来研究电子和几何影响.
- 通过X射线结晶学来确定分子结构和灵活性.
- 紫外线吸收光谱和核磁共振 (NMR) 光谱用于实验性表征.
- 通过二重C-H激活进行正合成.
主要成果:
- 化导致红移几何形状和延长的n → π*带尾巴.
- 甲可具有形状的灵活性,使其具有红移几何形状.
- 设计的二-二- (dfdc) 亚博与四-亚博相比表现优越.
- 实验性表征证实了dfdc亚博的结构和光物理特性.
- Dfdc亚博呈现出近位稳定的异构体和增加的n → π*带分离.
- 在绿色/黄色和红色光线下可以实现高水平的cis异构体生成.
结论:
- 对替模式的计算洞察力是设计高效的阿佐光开关的关键.
- 新型dfdc亚博显示了增强的光物理性质,包括改善的异构体控制.
- 开发的亚博适合在生物光学窗口内使用光的应用.
- 这项工作为合理设计具有定制光交换能力的亚博衍生物提供了途径.
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