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.

[1]  Nicholas J. Wright,et al.  Direct calculation of anharmonic vibrational states of polyatomic molecules using potential energy surfaces calculated from density functional theory , 2000 .

[2]  A. Dkhissi,et al.  Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes , 1999 .

[3]  M. Yáñez,et al.  Very strong hydrogen bonds in neutral molecules: The phosphinic acid dimers , 1998 .

[4]  Leo Radom,et al.  Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors , 1996 .

[5]  Ming Wah Wong,et al.  Vibrational frequency prediction using density functional theory , 1996 .

[6]  J. López,et al.  Rotational Spectrum, Molecular Constants, and Dipole Moment of theSynForm of Vinylphosphine , 1996 .

[7]  J. López,et al.  Rotational Spectrum, Molecular Constants, Dipole Moment, and Internal-Rotation in Vinylphosphine , 1994 .

[8]  D. McNaughton,et al.  The Far-Infrared Inversion Transition of Vinylamine , 1994 .

[9]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[10]  J. Denis,et al.  Preparative synthesis of primary vinylphosphines by chemoselective reduction of the corresponding vinylphosphonates , 1989 .

[11]  M. B. Zuev,et al.  Ab initio study of internal rotation of the vinylphosphine molecule: H2CCH-PH2 , 1989 .

[12]  S. Lacombe,et al.  Application of photoelectron spectroscopy to molecular properties. Part 32. Ethenylphosphine. Synthesis by flash-vacuum thermolysis and characterization by photoelectron spectroscopy , 1988 .

[13]  M. Tsuboi,et al.  Amino wagging and torsion vibrations of vinylamine , 1987 .

[14]  D. C. Smith,et al.  Infrared Spectra of Phosphorus Compounds , 1951 .