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Ground and Electronically Excited Singlet‐State Structures of 5‐Fluoroindole Deduced from Rotationally Resolved Electronic Spectroscopy and ab Initio Theory
Author(s) -
Brand Christian,
Oeltermann Olivia,
Wilke Martin,
Tatchen Jörg,
Schmitt Michael
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200345
Subject(s) - excited state , ab initio , singlet state , spectroscopy , ab initio quantum chemistry methods , ground state , atomic physics , electronic structure , chemistry , molecular physics , excited electronic state , computational chemistry , physics , molecule , quantum mechanics , organic chemistry
The structure and electronic properties of the electronic ground state and the lowest excited singlet state (S 1 ) of 5‐fluoroindole (5FI) were determined by using rotationally resolved spectroscopy of the vibration‐less electronic origin of 5FI. From the parameters of the axis reorientation Hamiltonian, the absolute orientation of the transition dipole moment in the molecular frame was determined and the character of the excited state was identified as L b .