Spectra and structure of phosphorus—boron compounds

The experimental Raman spectra of three phosphorus-substituted phosphine boranes with bulky hydrocarbon substituents are presented and compared to the results of electronic structure computations by using the M06-2X method and the 6-311G(2df, 2pd) basis set. Total-energy distributions (TEDs) are calculated to describe the degree of mixing of the dative-bond stretching vibration with other simple internal coordinates. This level of theory is found to accurately reproduce the B-P stretching frequency in all three crystalline solids. The Raman spectra of five smaller B-P-containing molecules, including BH(3) PH(3), are also simulated at this level of theory and compared to previous experimental results.

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Spectra and structure of organophosphorus compounds XXXVIII—Raman and infrared spectra, vibrational assignment, conformational stability and normal coordinate analysis for ethylphosphonic dichloride

Durig

James

Hizer

1990

J Raman Spectroscopy

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The Raman (3500-10 cm-') and infrared (3500-50 cm-') spectra of solid CH3CH,P(0)CI, and CD,CD,P(O)CI, and the infrared spectra of the gases were recorded. Additionally, the Raman spectra of the liquids were measured and qualitative depolarization ratios were obtained. Since several distinct Raman lines disap pear from the spectra on going from the fluid to the solid states, it is concluded that the molecule exists as a mixture of trms and gauche conformers. A variable-temperature study of the Raman spectrum of the liquid yielded an enthalpy difference between the conformers of 72 27 cal mol-I). The trans conformer is the more stable form in the liquid, and the only one present in the solid. On the basis of band intensities, group frequencies and depolarization valnes, a complete vibrational assignment is proposed for the trans conformer. This assignment is supported by a normal coordinate analysis utilizing a modified valence force field. These results are compared with those from some similar molecules 10 cm-' (206

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Spectra and structure of phosphorus—boron compounds

Cited by 12 publications

References 21 publications

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Characterizing the BP Stretching Vibration in Phosphorus‐Substituted Phosphine Boranes

Spectra and structure of organophosphorus compounds XXXVIII—Raman and infrared spectra, vibrational assignment, conformational stability and normal coordinate analysis for ethylphosphonic dichloride

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