Conformation and vibrational spectra of 1,2-diisocyanoethane

摘要: Abstract The infrared spectra of 1,2-diisocyanoethane as a vapour, liquid crystalline solid, and in several solvents have been measured. Raman were recorded for the including semiquantitative polarization measurements. data interpreted terms an equilibrium between trans gauche rotamers. solid contains pure rotamer. In at ambient temperatures energy difference conformers is very small. This also holds aqueous solutions, while apolar favour vapour 100°C, most stable form conformer. A complete vibrational assignment has proposed both conformers. Semiempirical calculations INDO level indicate about equal stabilities two conformers, slightly favouring form.