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1(st) row transition metal aluminylene complexes: preparation, properties and bonding analysis

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Title: 1(st) row transition metal aluminylene complexes: preparation, properties and bonding analysis
Authors: Kong, RY
Crimmin, MR
Item Type: Journal Article
Abstract: The synthesis and spectroscopic characterisation of eight new first-row transition metal (M = Cr, Mn, Fe, Co, Cu) aluminylene complexes is reported. DFT and ab initio calculations have been used to provide detailed insight into the metal–metal bond. The σ-donation and π-backdonation properties of the aluminylene ligand are evaluated via NBO and ETS-NOCV calculations. These calculations reveal that these ligands are strong σ-donors but also competent π-acceptors. These properties are not fixed but vary in response to the nature of the transition metal centre, suggesting that aluminylene fragments can modulate their bonding to accommodate both electron-rich and electron-poor transition metals. Ab initio DLPNO-CCSD(T) calculations show that dispersion plays an important role in stabilising these complexes. Both short-range and long-range dispersion interactions are identified. These results will likely inform the design of next-generation catalysts based on aluminium metalloligands.
Issue Date: 30-Apr-2021
Date of Acceptance: 29-Apr-2021
URI: http://hdl.handle.net/10044/1/92247
DOI: 10.1039/d1dt01415c
ISSN: 1477-9226
Publisher: Royal Society of Chemistry
Start Page: 7810
End Page: 7817
Journal / Book Title: Dalton Transactions: an international journal of inorganic chemistry
Volume: 50
Issue: 22
Copyright Statement: © The Royal Society of Chemistry 2021. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Keywords: Science & Technology
Physical Sciences
Chemistry, Inorganic & Nuclear
Chemistry
N-HETEROCYCLIC CARBENE
C-H
SIGMA-COMPLEXES
AL
ALUMINUM
COORDINATION
ALUMINATION
LIGAND
GA
SPECTROSCOPY
Science & Technology
Physical Sciences
Chemistry, Inorganic & Nuclear
Chemistry
N-HETEROCYCLIC CARBENE
C-H
SIGMA-COMPLEXES
AL
ALUMINUM
COORDINATION
ALUMINATION
LIGAND
GA
SPECTROSCOPY
0302 Inorganic Chemistry
0307 Theoretical and Computational Chemistry
0399 Other Chemical Sciences
Inorganic & Nuclear Chemistry
Publication Status: Published
Online Publication Date: 2021-04-30
Appears in Collections:Chemistry



This item is licensed under a Creative Commons License Creative Commons