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Binding of base-stabilized borylenes with transition metals and formation of metal only Lewis pairs.

Authors :
Chakraborty B
Hazarika RR
Braunschweig H
Phukan AK
Source :
Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2024 Nov 22. Date of Electronic Publication: 2024 Nov 22.
Publication Year :
2024
Publisher :
Ahead of Print

Abstract

Computational investigations employing Density Functional Theory (SMD(benzene)-M06-2X-D3/6-311+G*) predict that stable metal-free mono (Lewis base)-stabilized borylenes could strongly bind with transition metal (Fe and Ni) complexes. The binding results in increase in the Lewis basicity of the metal centers thus facilitating the formation of metal only Lewis pairs (MOLPs) of the form [L(CO) <subscript>4</subscript> Fe → GaCl <subscript>3</subscript> ] and [L(CO) <subscript>3</subscript> Ni → GaCl <subscript>3</subscript> ] (L = electron donating ligands). Further, the binding of different ligands with the metals as well as bonding in the MOLPs have been further investigated with the help of QTAIM and EDA-NOCV analyses.

Details

Language :
English
ISSN :
1477-9234
Database :
MEDLINE
Journal :
Dalton transactions (Cambridge, England : 2003)
Publication Type :
Academic Journal
Accession number :
39576269
Full Text :
https://doi.org/10.1039/d4dt02914c