The Continuum Between Hexagonal Planar and Trigonal Planar Geometries.

Area of Science:

• Inorganic Chemistry
• Organometallic Chemistry
• Materials Science

Background:

• Group 10 transition metals (Pd, Pt) are crucial in catalysis and materials.
• Metal hydrides play vital roles in chemical transformations and synthesis.
• Understanding heterometallic bonding provides fundamental insights into reactivity.

Purpose of the Study:

• To synthesize and characterize novel heterometallic hydride complexes of Pd and Pt.
• To investigate the coordination behavior of {Mg-H} and {Zn-H} bonds with group 10 metals.
• To explore the structural diversity and bonding continuum in these new complexes.

Main Methods:

• Synthesis of heterometallic hydride complexes.
• Structural characterization using X-ray diffraction and neutron diffraction.
• Spectroscopic analysis via multinuclear NMR.
• Computational studies including Density Functional Theory (DFT), Quantum Theory of Atoms in Molecules (QTAIM), and NCIPlot.
• Theoretical analysis using Molecular Orbital (MO) and Walsh diagrams.

Main Results:

• Formation of a well-defined σ-complex via side-on coordination of a single {Mg-H} to Pd.
• Synthesis of planar complexes with varied geometries upon addition of three {Mg-H} or {Zn-H} bonds to Pd or Pt.
• Experimental and computational data reveal a bonding continuum between trigonal planar and hexagonal planar geometries.

Conclusions:

• The study reports new heterometallic hydride complexes with unique structural features.
• These complexes serve as models for understanding bonding interactions between main group and transition metals.
• The findings contribute to the broader understanding of bonding in organometallic chemistry and materials science.