Journal of Molecular Structure

Raman and infrared spectra, conformational stability, barriers to internal rotation, and ab initio calculations of trifluoroacetyl isocyanate

JR Durig, GA Giurgis, KA Krutules

Index: Durig, J. R.; Guirgis, G. A.; Krutules, K. A. Journal of Molecular Structure, 1994 , vol. 328, p. 55 - 76

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Citation Number: 25

Abstract

Abstract The Raman (2500 to 10 cm− 1) and infrared (2500 to 30 cm− 1) spectra of trifluoroacetyl isocyanate, CF 3 C (O) NCO, have been recorded for the gas and solid. Additionally, the Raman spectrum of the liquid has been recorded and qualitative depolarization values obtained. The observed bands are assigned on the basis of a more stable cis conformer (isocyanate group cis to the carbonyl bond) and the less stable trans ...