Conformational Stability Determination From Raman Spectra Of Ethylisocyanate and Cyclopropylisocyanate

Raman and infrared spectra of the gaseous, liquid and/or solid ethylisocyanate and cycloproylisocyanate as well as variable temperature studies of the spectra in liquid xenon and/or liquid krypton have been recorded. Conformational stabilities have been determined, the stable conformer for ethylisocyanate is the cis form and for the cyclopropyl the trans form. These spectroscopic studies have been supported by ab initio calculations from which optimized geometries, conformational stabilities, harmonic force fields, infrared intensities, Raman activities and depolarization ratios have been obtained.