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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 17, Number 5
BKCSDE 17(5)
May 20, 1996 

Laser-Induced Fluorescence Excitation Spectrum and CF3 Torsional Potential Energy Function of 7-Amino-4-(trifluoromethyl)coumarin in its S1 Electronic Excited State
Jaebum Choo, Taek-Soo Kim, Young Sik Choi
The laser-induced fluorescence excitation spectrum of 7-amino-4-(trifluoromethyl)coumarin in a supersonic jet has been recorded in the 340-352 nm region. The electronic band origin was observed at 28622.8 cm-1. Vibrational assignments for the three fundamental low-frequency modes and eight combination bands have been made for the S1 electronic excited state. The out-of-plane vibrations of this molecule have been characterized from the low-frequency assignments of the spectrum. The periodic potential energy function for the CF3 torsion, which satisfactorily fits the observed data, were also determined to be V(Φ)=95X(1-cos3Φ)-32X(1-cos6Φ) where Φ is the torsional angle. The relatively low torsional barrier of 99 cm-1 in S1 state could be explained by the small steric interactions between the functional groups attached to a bicyclic ring.
461 - 463
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