title: Characterizing the B-P stretching vibration in phosphorus-substituted phosphine boranes.
abstract: 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.
authors.affiliation: Department of Chemistry and Biochemistry, University of Mississippi, University, Mississippi 38677 (USA).
authors.forename: Dana N
authors.initials: DN
authors.lastname: Reinemann
authors.forename: Gregory S
authors.initials: GS
authors.lastname: Tschumper
authors.forename: Nathan I
authors.initials: NI
authors.lastname: Hammer
keywords: dative bonds; density functional calculations; dihydrogen bonding; raman spectroscopy; total-energy distribution