Microwave and Raman spectra, dipole moment, barrier to internal rotation, and vibrational assignment of silylphosphine-d2

A theoretical survey of singly bonded silicon compounds. Comparison of the structures and bond energies of silyl and methyl derivatives

“…130 The bond angles at phosphorus also are small; the Si-^P-H and H-P-H values, 96.8°and 95.1°, respectively, are slightly larger than reported experimentally (92.8°a nd 93.9°). 131 The larger Si-P distance, compared to the C-P bond length, results in a decrease in the rotational barrier in H3SiPH2. The calculated barrier of 0.1 kcal/mol is smaller than the experimental value of 1.51 kcal/mol.131 In the eclipsed structure 2, there is the usual increase in the heavy-atom separation (to 2.270 A).…”

The Conformational Landscape, Internal Rotation, and Structure of 1,3,5-Trisilapentane using Broadband Rotational Spectroscopy and Quantum Chemical Calculations

“…Methyl rotor internal rotation is a topic that has been heavily studied for over 60 years. − Over the past 45+ years, the molecular structure and internal rotation dynamics of species with one or two −SiH 3 groups have been of significant interest. ,,− This interest and area of study has been significantly driven from the differences in molecular structure upon substitution of a carbon atom by a silicon atom. The general elongation of the bond created from the Si substitution lowers torsional energy strain, providing more freedom for the −SiH 3 group to rotate.…”