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Characterizing the BP Stretching Vibration in Phosphorus‐Substituted Phosphine Boranes
Author(s) -
Reinemann Da.,
Tschumper Gregory S.,
Hammer Nathan I.
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201400036
Subject(s) - phosphine , raman spectroscopy , boranes , chemistry , computational chemistry , molecule , hydrocarbon , spectral line , basis set , crystallography , density functional theory , boron , organic chemistry , physics , astronomy , optics , catalysis
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 BP stretching frequency in all three crystalline solids. The Raman spectra of five smaller BP‐containing molecules, including BH 3 PH 3 , are also simulated at this level of theory and compared to previous experimental results.