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@unpublished{Kong:2021:10.26434/chemrxiv.14330060.v1,
author = {Kong, RY and Crimmin, M},
doi = {10.26434/chemrxiv.14330060.v1},
title = {1st Row Transition Metal Aluminylene Complexes: Preparation, Properties and Bonding Analysis},
url = {http://dx.doi.org/10.26434/chemrxiv.14330060.v1},
year = {2021}
}

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TY  - UNPB
AB  - <jats:p><jats:italic>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<jats:bold> </jats:bold>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<jats:bold> </jats:bold>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. </jats:italic></jats:p>
AU  - Kong,RY
AU  - Crimmin,M
DO  - 10.26434/chemrxiv.14330060.v1
PY  - 2021///
TI  - 1st Row Transition Metal Aluminylene Complexes: Preparation, Properties and Bonding Analysis
UR  - http://dx.doi.org/10.26434/chemrxiv.14330060.v1
ER  -

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Professor Mark R. Crimmin

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