Beryllium compounds for the carbon–halogen bond activation of phenyl halides: the role of non-innocent ligands

Trujillo-González, Daniel E.; González-García, Gerardo; Jiménez-Halla, J. Oscar C.; Solà, Miquel

doi:10.1039/d3dt02251j

Dalton Trans.

2023

DOI: 10.1039/d3dt02251j

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Beryllium compounds for the carbon–halogen bond activation of phenyl halides: the role of non-innocent ligands

Daniel E. Trujillo-González,

Gerardo González-García,

J. Oscar C. Jiménez-Halla

et al.

Abstract: A detailed DFT mechanistic study is presented to describe the phenyl–halogen bond activation mediated by five-membered heterocyclic Be(ii) bidentate ligands and (CAAC)2Be. Our study highlights the key role played by the ligands in this process.

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Beryllium as a Base: Complexes of Be(CO)₃ with HX (X=F, Cl, Br, CN, NC, CCH, OH)

Martín‐Fernández,

Elguero,

Alkorta

2024

ChemPhysChem

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Beryllium chemistry is typically governed by its electron deficient character, but in some compounds it can act as a base. In order to understand better the unusual basicity of Be, we have systematically explored the complexes of one such compound, Be(CO)3, towards several hydrogen bond donors HX (X = F, Cl, Br, CN, NC, CCH, OH). For all complexes we find three different minima, two hydrogen bonded minima (to the Be or O atoms), and one weak beryllium bonded minimum. Further characterization of the interactions using a topological analysis of the electron density and Symmetry Adapted Perturbation Theory (SAPT) provide insight into the nature of these interactions. Overall these results highlight the capability of certain beryllium compounds to act as either a weak Lewis acid or, unconventionally, a Lewis base whose basicity towards hydrogen bonding is comparable to that of π systems.

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Beryllium as a Base: Complexes of Be(CO)₃ with HX (X=F, Cl, Br, CN, NC, CCH, OH)

Martín‐Fernández,

Elguero,

Alkorta

2024

ChemPhysChem

View full text Add to dashboard Cite

show abstract

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Beryllium compounds for the carbon–halogen bond activation of phenyl halides: the role of non-innocent ligands

Abstract: A detailed DFT mechanistic study is presented to describe the phenyl–halogen bond activation mediated by five-membered heterocyclic Be(ii) bidentate ligands and (CAAC)2Be. Our study highlights the key role played by the ligands in this process.

Cited by 1 publication

References 75 publications

Beryllium as a Base: Complexes of Be(CO)₃ with HX (X=F, Cl, Br, CN, NC, CCH, OH)

Beryllium as a Base: Complexes of Be(CO)₃ with HX (X=F, Cl, Br, CN, NC, CCH, OH)

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Beryllium compounds for the carbon–halogen bond activation of phenyl halides: the role of non-innocent ligands

Abstract: A detailed DFT mechanistic study is presented to describe the phenyl–halogen bond activation mediated by five-membered heterocyclic Be(ii) bidentate ligands and (CAAC)2Be. Our study highlights the key role played by the ligands in this process.

Cited by 1 publication

References 75 publications

Beryllium as a Base: Complexes of Be(CO)3 with HX (X=F, Cl, Br, CN, NC, CCH, OH)

Beryllium as a Base: Complexes of Be(CO)3 with HX (X=F, Cl, Br, CN, NC, CCH, OH)

Contact Info

Product

Resources

About

Beryllium as a Base: Complexes of Be(CO)₃ with HX (X=F, Cl, Br, CN, NC, CCH, OH)

Beryllium as a Base: Complexes of Be(CO)₃ with HX (X=F, Cl, Br, CN, NC, CCH, OH)