DOI: 10.14469/hpc/8794 Metadata

Created: 2021-09-01 14:51

Last modified: 2021-09-09 11:39

Author: Andreas Phanopoulos

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

A series of heterometallic hydride complexes M1---M2 (M1 = Pd, Pt; M2 = Mg, Zn) have been isolated and characterised by single crystal X-ray diffraction and neutron diffraction, along with multinuclear NMR and IR spectroscopy. These experimental data have been further supported by DFT calculations on the structure and bonding in these complexes. In totality, the series describes group 10 complexes derived from the association of one, two and three M2–H bonds with M1. Four structural types are reported which include: (i) the eta2-coordination of one M2–H bond to M1, (ii) the eta2-coordination of two M2–H bonds to M1, (iii) the formation of symmetric tetrahydride complexes containing M2---M1---M2 units bridged by four hydride ligands, and (iv) a remarkable hexagonal planar geometry in which the central metal M1 is surrounded by an alternating array of M2 and H ligands. Interrogation of the bonding in the series has been undertaken through a combination of NBO, QTAIM and NCI calculations alongside MO analysis. Through comparison of the bonding metrics across the series, and between structural types, we have been able to gain detailed insight into the nature of the metal–hydride and metal–metal bonding interactions in these complexes. The data are used to construct a robust theoretical framework for the hexagonal planar geometry.

Members

DOI	Description
10.14469/hpc/8795	Compound 3a
10.14469/hpc/8796	Compound 4e
10.14469/hpc/8797	Compound 5a
10.14469/hpc/8798	Compound 5b
10.14469/hpc/8799	Compound 6b
10.14469/hpc/8800	Compound d2-[1]2
10.14469/hpc/8801	Compound d-2
10.14469/hpc/8802	Reaction between 6a + H2
10.14469/hpc/8803	13C-labelling experiment
10.14469/hpc/8804	X-ray
10.14469/hpc/8805	Neutron data
10.14469/hpc/8969	Computational Coordinates

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