Determination of the excited state structure of 7-azaindole using a Franck-Condon analysis
Determination of the excited state structure of 7-azaindole using a Franck-Condon analysis
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使用 Franck-Condon 分析测定 7-氮杂吲哚的激发态结构
DOI：
10.1080/00268970410001725792
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发表时间：
2004
影响因子：
1.7
通讯作者：
K. Kleinermanns
中科院分区：
文献类型：
--
作者：
R. Brause;M. Schmitt;Daniel Krügler;K. Kleinermanns
通过对6个不同振动带激发的荧光发射光谱强度的Franck-Condon分析，确定了7-氮杂环己烷在电子激发下结构的变化。共拟合出107个发射带强度，以及4个7-氮杂环己烷同分异构体的转动常数的变化。当电子激发从电子基态到1lb态时，环骨架的几何构型变化(ππ*)可以用7-氮杂环的吡啶环的整体展开来描述，而吡咯环的变化很小。由此产生的几何变化是在从头计算的基础上解释的。
Abstract The change in structure of 7-azaindole upon electronic excitation was determined by a Franck-Condon analysis of the intensities in the fluorescence emission spectra obtained via excitation of six different vibronic bands. A total of 107 emission band intensities were fit, together with the changes in the rotational constants of four 7-azaindole isotopomers. The geometry change of the ring framework upon electronic excitation from the electronic ground state to the 1Lb state (ππ*) can be described by an overall expansion of the pyridine ring of 7-azaindole, with minor changes of the pyrrole ring. The resulting geometry changes are interpreted on the basis of ab initio calculations.