An ab initio MO study of the photochromic reaction of dithienylethenes
An ab initio MO study of the photochromic reaction of dithienylethenes
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DOI：
10.1021/jp021060p
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发表时间：
2002-08-08
影响因子：
2.9
通讯作者：
Irie, M
中科院分区：
文献类型：
--
作者：
Guillaumont, D;Kobayashi, T;Irie, M
用从头算方法研究了含二亚硫基乙烯单元的光致变色化合物模型体系。根据得到的势能分布，对实验观察到的开环回旋反应中阶跃多光子过程的机理提出了合理的解释。给出了实验量子产率与计算性质之间作为取代基效应函数的关系的解释。已经开发出一种方法，可以作为未来分子设计的指导原则。
An ab initio MO study on a model system for photochromic compounds containing a dithienylethene unit is presented. On the basis of the obtained potential energy profile, a rationalization is provided for the proposed mechanism of the experimentally observed stepwise multiphoton process in the ring-opening cycloreversion reaction. An explanation, which correlates the experimental quantum yields with the calculated properties as a function of substituent effects, is provided. A method has been developed which can be utilized as a guiding principle for future molecular design.