The Continuum Between Hexagonal Planar and Trigonal Planar Geometries

22 March 2022, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

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.

Keywords

hexagonal planar
metalloligands
bonding
heterometallics
hydrides

Supplementary materials

Title
Description
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Supporting Information
Description
Experimental and Computational details. Supporting data.
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Xray cif
Description
Xray cif
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Xray Checkcif
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Xray Checkcif
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neutron cif
Description
neutron cif
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neutron checkcif
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neutron checkcif
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Computational Coordinates
Description
Coordinates
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