Ghosh, Bijoy, Fantuzzi, Felipe, Phukan, Ashwini K. (2021) Understanding, Modulating, and Leveraging Transannular M → Z Interactions. Inorganic Chemistry, 60 (17). pp. 12790-12800. ISSN 0020-1669. (doi:10.1021/acs.inorgchem.1c00977) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:98524)
The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication) | |
Official URL: https://doi.org/10.1021/acs.inorgchem.1c00977 |
Abstract
Density functional theory calculations have been performed on metallatranes featuring a group 13 elements at the bridgehead position to understand the factors that influence the nature of the M···Z (M = Fe, Co, Ni; Z = Al, Ga, In) interaction present in these complexes and the resultant reactivity at the metal center. The strength of the M···Z interaction increases with the increase in the size and polarizability of the bridgehead group 13 elements. The calculated reaction free energies (ΔG° values) for binding of different Lewis bases to the metallatranes are found to be significantly more exergonic for the larger In(III) ions. Quantum theory of atoms in molecules calculations reveal the covalent nature of the M···Z interactions, while the EDA-NOCV analysis indicates the strong binding ability of these metallatranes not only to different σ-donor and π-acceptor ligands but also to relatively inert species, such as N2.
Item Type: | Article |
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DOI/Identification number: | 10.1021/acs.inorgchem.1c00977 |
Divisions: | Divisions > Division of Natural Sciences > Chemistry and Forensics |
Funders: |
Coordenação de Aperfeicoamento de Pessoal de Nível Superior (https://ror.org/00x0ma614)
Alexander von Humboldt Foundation (https://ror.org/012kf4317) |
Depositing User: | Felipe Fantuzzi |
Date Deposited: | 30 Nov 2022 14:45 UTC |
Last Modified: | 05 Nov 2024 13:03 UTC |
Resource URI: | https://kar.kent.ac.uk/id/eprint/98524 (The current URI for this page, for reference purposes) |
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