Vibrational Spectra, DFT Calculations, and Assignments of the syn and the gauche Forms of Vinylphosphine.

Infrared spectra (3500-600 cm(-1)) of vinylphosphine and its P-dideuterated derivative in the gas phase were recorded at 1 cm(-1) resolution. Both the infrared absorption bands of the syn and gauche conformers of the vinylphosphine were observed and assigned. The assignment was based on density functional theory calculations performed at the B3LYP/6-311G(d) level. The agreement between calculated and observed frequencies for both CH(2)&dbond;CHPH(2) and CH(2)&dbond;CHPD(2) was fairly good. The integrated intensities of isolated and overlapping vibrational bands were determined experimentally. Copyright 2001 Academic Press.