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Vibrational assignments for indole with the aid of ultrasharp phosphorescence spectra
Author(s) -
Fender Bruce J.,
Short Kurt W.,
Hahn David K.,
Callis Patrik R.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)72:4<347::aid-qua18>3.0.co;2-o
Subject(s) - phosphorescence , indole test , full width at half maximum , excited state , chemistry , ab initio , spectral line , ab initio quantum chemistry methods , fluorescence , argon , atomic physics , materials science , optics , optoelectronics , physics , molecule , stereochemistry , organic chemistry , astronomy
A site‐selective study of the 3 L a phosphorescence from indole in solid argon at 20 K has revealed a special site from which the emission is exceptionally sharp (5 cm −1 fwhm). These spectra are compared with well‐resolved (5 cm −1 fwhm) fluorescence from the 1 L b origin of indole under cold jet conditions. The results are compared with frequencies and Franck–Condon factors generated from ab initio electronic structure calculations on the ground and excited states. On the basis of the data and calculations, new assignments are made. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 347–356, 1999