Studies of Silicon-Phosphorus Bonding
نویسندگان
چکیده
Ab initio calculations are presented for several species containing a silicon-phosphorus bond. The types of bonding studied include "normal" single, double, and triple bonds, as well as an ylide-like structure. The latter is found to be much less strongly bound than the carbon analogue, with a smaller stretching force constant than that in silylphosphine. The insertions of silylene into the phosphine bond and of phosphinosilylene into H2 are discussed, with the former being illustrated using localized molecular orbitals along the intrinsic reaction coordinate (IRC). Silylene to silene isomerizations in both the closed-shell singlet and the lowest triplet states of SiPH3 are analyzed in the same manner.
منابع مشابه
Preparation and Crystal Structures of the Ternary Compounds Ag2SiP2 and AuSiP
The title compounds were prepared by solid state reaction of the elemental components. Their crystal structures were determined from single-crystal X-ray diffractometer data. Ag2SiP2: 142d, a = 652.75(5) pm, c = 855.0(1) pm, Z = 4, R = 0.024 for 611 structure factors and 14 variable parameters; AuSiP: R3m, a = 345.9(1) pm, c = 1720.0(3) pm, Z = 3, R = 0.023 (352 F values, 11 variables). The sil...
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