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The Ã1B2u-X̃1Agelectronic absorption spectrum of 1,2,4,5-tetrafluorobenzene: Rotational band contour and vibrational analysis relating to non-planarity in the à state

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
124
Issue
2
Identifiers
DOI: 10.1016/0301-0104(88)87159-3

Abstract

Abstract The vapour phase electronic absorption spectrum of 1,2,4,5-tetrafluorobenzene, in the region of the S 1-S 0 band system, has been photographed under conditions of high resolution. Computer simulation of the observed rotational contours has shown that all the most intense bands are type A and, therefore, that the electronic assignment is à 1B 2u-X̃ 1A g. The rotational constants in the à state are consistent with an out-of-plane angle of the CF bonds of 11 ± 4°. This is consistent with the result obtained by Okuyama et al., from the supersonic jet spectrum, that the fluorine atoms are out-of-plane in a “butterfly” configuration. Observation of hot bands of the butterfly vibration, which are frozen out in the jet spectrum, provides strong support for the W-shaped potential function proposed by Okuyama et al. for this vibration in the à state.

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