Vibrational spectra, DFT calculations, and assignments of the syn and the gauche forms of vinylphosphine

Authors
Benidar, A Le Doucen, R Guillemin, JC Mo, O Yanez, M
Citation
A. Benidar et al., Vibrational spectra, DFT calculations, and assignments of the syn and the gauche forms of vinylphosphine, J MOL SPECT, 205(2), 2001, pp. 252-260
Citations number
25
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
JOURNAL OF MOLECULAR SPECTROSCOPY
ISSN journal
00222852 → ACNP
Volume
205
Issue
2
Year of publication
2001
Pages
252 - 260
Database
ISI
SICI code
0022-2852(200102)205:2<252:VSDCAA>2.0.ZU;2-3
Abstract
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 vinylpho sphine were observed and assigned. The assignment was based on density func tional theory calculations performed at the B3LYP/6-311G(d) level. The agre ement between calculated and observed frequencies for both CH2=CHPH2 and CH 2=CHPD2 was fairly good. The integrated intensities of isolated and overlap ping vibrational bands were determined experimentally. (C) 2001 Academic Pr ess.