期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 5, 期 9, 页码 2274-2283出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct900248a
关键词
-
资金
- CEA-Grenoble
- Canada Research Chair, NSERC
- Sharcnet
Exploiting the locality of the chemical potential of an excited state when it is evaluated using the ground-state density functional theory (DFT), a new descriptor for excited states has been proposed. This index is based on the assumption that the relaxation of the electronic density drives the chemical reactivity of excited states. The sign of the descriptor characterizes the electrophilic or nucleophilic behavior of the atomic regions. A relation between the new descriptor and the dual descriptor is derived and provides a posteriori justification of its use to rationalize the Woodward-Hoffmann rules for photochemical reactions within the conceptual DFT. Finally, the descriptor is successfully applied to some [2 + 2] photocycloadditions, like Paterno-Buchi reactions.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据