M. Masson, A. Bouchy, G. Roussy
Nov 1, 1980
Citations
0
Influential Citations
5
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract Analysis of the microwave spectra of the vibrational ground state of 2-fluorophenyl-isocyanate in the gaseous state shows the existence of a single planar cis conformer. Rotational spectra of the excited torsional states out of the plane and spectra of in-plane vibrations have also been studied. MINDO III type theoretical calculations corroborate the experimental results. Similarly, the configuration of 2-fluorophenylisocyanate in the liquid phase has been studied by NMR using the chemical shift reagent, Eu(fod)3. Induced paramagnetic shifts have been measured on the 13C spectra, for different quantities of the reagent. The results clearly show a higher paramagnetic shift for the carbon bonded to the fluorine atom than for the other nuclei of the aromatic cycle (with the exception of the quaternary carbon), indicating the probable presence of the cis isomer.