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.

On the nature of the dative bond: Coordination to metals and beyond. The carbon case

“…and their spatial localization were confirmed by DFT-calculated total-energy distribution and correlated with the dative character of the bonds [22].…”

Synergistic effects of halogen bond and π–π interactions in thiophene-based building blocks

“…Raman spectra of the monomer and co-crystal were obtained by using methods similar to those previously reported. 26 A LabView-controlled Jobin-Yvon Raman or HG2-S Raman spectrometer was employed. A 647.1 nm line of a SpectraPhysics Kr + / Ar + laser was used as the excitation source.…”