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• W2149278684 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 BH3PH3, are also simulated at this level of theory and compared to previous experimental results." @default.
• W2149278684 created "2016-06-24" @default.
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• W2149278684 date "2014-03-25" @default.
• W2149278684 modified "2023-10-18" @default.
• W2149278684 title "Characterizing the BP Stretching Vibration in Phosphorus-Substituted Phosphine Boranes" @default.
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• W2149278684 doi "https://doi.org/10.1002/cphc.201400036" @default.
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