Determination of the excited-state structure of 7-azaindole-water cluster using a Franck-Condon analysis.
Determination of the excited-state structure of 7-azaindole-water cluster using a Franck-Condon analysis.
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使用 Franck-Condon 分析测定 7-氮杂吲哚-水簇的激发态结构。
DOI：
10.1063/1.2136868
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
T. Miller
中科院分区：
文献类型：
--
作者：
R. Brause;Daniel Krügler;M. Schmitt;K. Kleinermanns;A. Nakajima;T. Miller
电子激发后的7-氮杂吲哚-水簇结构的变化，确定通过激发5个不同的电子振动带的荧光发射光谱中的强度的弗兰克-康登分析。共拟合了105个发射带强度，以及一个同位素异构体的转动常数的变化。这些旋转常数已获得从一个适合的rovibronic轮廓的集群。电子激发到π π * 状态时的几何形状变化可以通过7-氮杂吲哚的吡啶和吡咯环的氢键的强烈和不对称缩短和变形来描述。由此产生的几何形状的变化的基础上解释从头计算。
The change of the 7-azaindole-water cluster structure upon electronic excitation was determined by a Franck-Condon analysis of the intensities in the fluorescence emission spectra obtained via excitation of five different vibronic bands. A total of 105 emission band intensities were fitted, together with the changes of rotational constants of one isotopomer. These rotational constants have been obtained from a fit to the rovibronic contour of the cluster. The geometry change upon electronic excitation to the pi pi* state can be described by a strong and asymmetric shortening of the hydrogen bonds and a deformation of both the pyridine and the pyrrole rings of 7-azaindole. The resulting geometry changes are interpreted on the basis of ab initio calculations.