Excited state structure of isolated 4-cyanoindole from a combined Franck-Condon and rotational constants analysis

被引：6

作者：

Henrichs, Christian ^{[1
]}

Reineke, Malte ^{[1
]}

Hebestreit, Marie-Luise ^{[1
]}

Schmitt, Michael ^{[1
]}

机构：

[1] Heinrich Heine Univ, Inst Phys Chem 1, D-40225 Dusseldorf, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1223卷

关键词：

4-Cyanoindole; Excited state; Structure; Franck-Condon analysis; Ab initio calculations; BASIS-SETS; RESOLUTION; 5-CYANOINDOLE; FLUORESCENCE; SPECTROSCOPY; EXCITATION; ALGORITHM;

D O I：

10.1016/j.molstruc.2020.129241

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The changes of the structure of 4-cyanoindole upon electronic excitation have been determined from a combined Franck-Condon and rotational constants fit. The geometry changes were fit to simultaneously reproduce the intensities of 72 lines in the fluorescence emission spectra, obtained via excitation of six different vibronic bands in the first excited singlet state, along with the three rotational constants from rotationally resolved electronic spectra. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：7

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