Inorganic Chemistry

The Continuum Between Hexagonal Planar and Trigonal Planar Geometries

Authors

Abstract

New heterometallic hydride complexes that involve the addition of {Mg–H} and {Zn–H} bonds to group 10 transition metals (Pd, Pt) are reported. The side-on coordination of a single {Mg–H} to Pd forms a well-defined σ-complex. In contrast, addition of three {Mg–H} or {Zn–H} bonds to Pd or Pt results in the formation of planar complexes with subtly different geometries. We compare their structures through experiment (X-ray diffraction, neutron diffraction, multinuclear NMR), computational methods (DFT, QTAIM, NCIPlot), and theoretical analysis (MO diagram, Walsh diagram). These species can be described as snapshots along a continuum of bonding between ideal trigonal planar and hexagonal planar geometries.

Content

Thumbnail image of _continuum_18March.pdf

Supplementary material

Thumbnail image of _SI_continuum-16Mar.pdf
Supporting Information
Experimental and Computational details. Supporting data.
Thumbnail image of Xray.cif
Xray cif
Xray cif
Thumbnail image of Xray_CheckCIF.pdf
Xray Checkcif
Xray Checkcif
Thumbnail image of neutron.cif
neutron cif
neutron cif
Thumbnail image of neutron_CheckCIF.pdf
neutron checkcif
neutron checkcif
Thumbnail image of coord.xyz
Computational Coordinates
Coordinates