Lower excited states of 7-azaindole dimer with a C2h(M) symmetry
Lower excited states of 7-azaindole dimer with a C2h(M) symmetry
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具有 C2h(M) 对称性的 7-氮杂吲哚二聚体的低激发态
DOI：
10.1016/j.jms.2004.02.014
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发表时间：
2004
影响因子：
1.4
通讯作者：
N. Kanamaru
中科院分区：
文献类型：
--
作者：
N. Kanamaru
通过检查这些系统的报道数据，标题对象(在气相中)被评估为处于弱耦合极限的La型激发态的Frenkel型激子：(1)通过二聚反应(在溶液中)进行的Lb/La2+转化，就像通过改变溶剂的极性而在单体中发生的一样，例如从3-甲基戊烷到乙醇。(2)二聚体激发态双质子转移反应后的互变异构体荧光的单光子激发光谱与二聚体的质量选择(2+2)光电离谱之间有很好的对应关系。(3)用从头算方法预测的局域激发组态的势极小值。对目前关于其激发态互变异构化机制的争论，即它是一步互变还是两步互变，也提出了一些看法。
The title subjects (in the vapor phase) were assessed to be in the weak-coupling limit as Frenkel-type excitons of a La-type excited state, by examining reported data on these systems: (1) Lb/Lainterconversion by dimerization (in the solution) just like what happens in the monomer by the change of solvent polarity, e.g., from 3-methylpentane to ethanol. (2) Good correspondence between the monophotonic excitation spectrum of the tautomer fluorescence (after excited-state double proton-transfer reaction of the dimer) and mass-selected (2+2) photoionization spectrum of the dimer, as is predicted theoretically. (3) Potential minima for locally excited configurations, as were predicted by ab initio calculations. Comments on the current controversy about the mechanism of its excited-state tautomerization, i.e., whether it is of one step or two steps, are made as well.