Abstract
Analysis of the E–E Bond in Group-13 Complexes [(PMe3)2(E2Hn)] (E = B – In, n = 4, 2, 0)
Highlights
We reported a structure and bonding analysis of the donor-acceptor bonds in the group-13 complexes [(L)2(E2Hn)] with n = 4, 2, 0 and ligand L being anN-heterocyclic carbene (NHC) or a phosphine ligandPMe3.1,2 Substituted derivatives of low-valent and low oxidation state hydrides such as [(NHCDipp)2(B2H4)],3[(NHCDipp)2(Al2H4)],4[(NHCDipp)2(B2H2)]5 or [(PPh3)2(B2H4)]6 are experimentally known
The EDA-NOCV21 method combines charge (NOCV) results for the aluminum and gallium analogues 3Al and 3Ga are very similar to each other and we show in Figure 5 only the shape and eigenvalues of the relevant orbitals of 3Al and (PMe3)Al with the associated deformation densities, together with the associated numerical values for both compounds
The calculated intrinsic interactions ΔEint suggest that the trend for the bond strength of the E−E single bond [(PMe3)(H)2E− E(H)2(PMe3)] has the order B > Ga > Al > In
Summary
The complex [(NHCDipp)2(B2)] which is the first group-13 dimer E2 stabilized in a complex L → E2 ← L was isolated[7] which has a B≡B triple bond.[8] The calculations showed that the structural motives of the complexes [(L)2(E2Hn)] differ significantly with the nature of the ligand L and the group-13 atom E.1,2. While all analyzed complexes [(L2)(E2H4)] adopt Cs symmetry with trans oriented ligands, the heteroatoms E in the [(L2)(E2H2)] compounds are planar coordinated only for the boron complexes and for the NHC ligated aluminum and gallium dimers. For the complexes [(L2)(E2)] three structure motives were found: The stabilized boron dimers show a linear L–B–B–L arrangement, the heavier NHC complexes and the aluminum and gallium PMe3 dimers have antiperiplanar
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