Heavy Alkaline Earth Cyclic (Alkyl)(Amino)Carbene Complexes Supported by Aryl-Silyl Amides

Alex W. J. Bowles; Yu Liu; Matthew P. Stevens; Fabrizio Ortu

doi:10.1021/acs.inorgchem.4c03494

Heavy Alkaline Earth Cyclic (Alkyl)(Amino)Carbene Complexes Supported by Aryl-Silyl Amides

Alex W. J. Bowles, Yu Liu, Matthew P. Stevens, Fabrizio Ortu

Department of Chemistry

University of Leicester

Research output: Contribution to journal › Article › peer-review

Abstract

A series of 8 trigonal planar, heavy alkaline earth (AE = Ca-Ba) metal complexes containing cyclic (alkyl)(amino)carbene (CAAC) ligands were prepared from AE bis(amide) species. Complexation can be achieved by first generating the free carbene in situ or by direct addition of the free carbene, with the former route giving rise to unexpected mixed-amide AE complexes. The frontier molecular orbitals of the highly equatorial, 3-coordinate AE-CAAC species were also probed computationally, revealing the lowest unoccupied molecular orbital (LUMO) consisting predominantly of the π* system located on the carbene ligand.

Original language	English
Pages (from-to)	22061–22073
Journal	Inorganic Chemistry
Volume	63
Issue number	46
Early online date	6 Nov 2024
DOIs	https://doi.org/10.1021/acs.inorgchem.4c03494
Publication status	Published - 18 Nov 2024

Bibliographical note

For the purpose of open access, the author has applied a Creative Commons Attribution (CC BY) license to the Author Accepted Manuscript version arising from this submission.

Data Availability Statement

Additional research data supporting this publication are available from Figshare at 10.25392/leicester.data.26660914.v1.

Acknowledgements

This research used the SPECTRE High Performance Computing Facility at the University of Leicester. Finally, we would like to sincerely thank Dr. Claire McMullin for the invaluable help in the preparation of this work and constructive feedback provided on the manuscript.

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

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Cite this

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abstract = "A series of 8 trigonal planar, heavy alkaline earth (AE = Ca-Ba) metal complexes containing cyclic (alkyl)(amino)carbene (CAAC) ligands were prepared from AE bis(amide) species. Complexation can be achieved by first generating the free carbene in situ or by direct addition of the free carbene, with the former route giving rise to unexpected mixed-amide AE complexes. The frontier molecular orbitals of the highly equatorial, 3-coordinate AE-CAAC species were also probed computationally, revealing the lowest unoccupied molecular orbital (LUMO) consisting predominantly of the π* system located on the carbene ligand.",

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AB - A series of 8 trigonal planar, heavy alkaline earth (AE = Ca-Ba) metal complexes containing cyclic (alkyl)(amino)carbene (CAAC) ligands were prepared from AE bis(amide) species. Complexation can be achieved by first generating the free carbene in situ or by direct addition of the free carbene, with the former route giving rise to unexpected mixed-amide AE complexes. The frontier molecular orbitals of the highly equatorial, 3-coordinate AE-CAAC species were also probed computationally, revealing the lowest unoccupied molecular orbital (LUMO) consisting predominantly of the π* system located on the carbene ligand.

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Heavy Alkaline Earth Cyclic (Alkyl)(Amino)Carbene Complexes Supported by Aryl-Silyl Amides

Abstract

Bibliographical note

Data Availability Statement

Acknowledgements

ASJC Scopus subject areas

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