Theoretical studies of borylphosphine, its conjugate base, and the lithium salt of its conjugate base. The use of orbital kinetic energies to determine the origin of the driving force for changes in molecular geometry

Why Do B–P and Al–P Polymers Differ? Structures, Stability, and Electronic Properties of Chain and Ring [H2PEH2]n Oligomers (E=B, Al; n=1–15)

“…The NBO analysis indicates the nearly free (occupation number 0.07) vacant orbital of the Al atom (Figure c), which has pure p character, and the lone pair of the P atom (occupation number 1.91) involves a sizable contribution (47 %) from p orbitals (Figure d). The absence of π bonding is consistent with a larger planarization energy of the P atom in H 2 PAlH 2 than in H 2 PBH 2 (Table ), in agreement with the results of previous computational studies ,…”

[{Li(thf)3}2Ga2{As(SiiPr3)}4]—A Compound with GalliumbArsenic Double Bonds This work was supported by the Strategiefond of the Helmholtz Foundation. We thank Dr. P. Kramkowski for his valuable help with the translation.

“…The As–Li vector in 2 as well as in 1 b points out of the molecule plane; however, it has to be considered that the Li–As interaction is mainly of electrostatic nature. This ionic nature of the bond between the arsenic and the lithium atom is further confirmed by theoretical investigations of the similar boron–phosphors compound H 2 BPHLi 12…”

Monomeric phosphinoboranes

“…In the early 1990s, the energies and conformations of the ground states and transition states for P B rotation of H 2 BPH 2 were calculated [20,[27][28][29]. It was found that the P-pyramidal geometry with C s symmetry was lower in energy than the P-planar geometry with C 2v symmetry by 5.9 kcal/mol.…”