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Characterizing the B[BOND]P Stretching Vibration in Phosphorus-Substituted Phosphine Boranes

Authors

  • Dana N. Reinemann,

    1. Department of Chemistry and Biochemistry, University of Mississippi, University, Mississippi 38677 (USA)
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  • Prof. Gregory S. Tschumper,

    Corresponding author
    1. Department of Chemistry and Biochemistry, University of Mississippi, University, Mississippi 38677 (USA)
    • Department of Chemistry and Biochemistry, University of Mississippi, University, Mississippi 38677 (USA)===

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  • Prof. Nathan I. Hammer

    Corresponding author
    1. Department of Chemistry and Biochemistry, University of Mississippi, University, Mississippi 38677 (USA)
    • Department of Chemistry and Biochemistry, University of Mississippi, University, Mississippi 38677 (USA)===

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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[BOND]P stretching frequency in all three crystalline solids. The Raman spectra of five smaller B[BOND]P-containing molecules, including BH3PH3, are also simulated at this level of theory and compared to previous experimental results.

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