Combining ligand-enhanced backdonation and steric shielding to stabilize a mono-substituted Au(<scp>i</scp>) carbene

Vesseur, David; Miqueu, Karinne; Bourissou, Didier

doi:10.1039/d3cc01007d

Chem. Commun.

2023

DOI: 10.1039/d3cc01007d

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Combining ligand-enhanced backdonation and steric shielding to stabilize a mono-substituted Au(i) carbene

David Vesseur

Karinne Miqueu

Didier Bourissou

Abstract: A mono-substituted Au(I) carbene was prepared by reacting HC(N2)(Dmp) (Dmp = 2,6-dimesitylphenyl) with an (o-carboranyl)-diphosphine AuNTf2 complex. It is stable up to –10°C and was characterized by NMR spectrocopy. According...

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Theory and computation of nuclear shielding

Kupka

2024

Nuclear Magnetic Resonance

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Coupled Cluster approach with singles and doubles and perturbatively included triples, CCSD(T) is still too expensive to model NMR parameters of middle and larger size molecules. Some calculations are additionally improved by inclusion of ro-vibrational (ZPVC), temperature (TC) or relativistic corrections to the results of non-relativistic computations. The progress in theoretical methodology and software will also be briefly mentioned.

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Theory and computation of nuclear shielding

Kupka

2024

Nuclear Magnetic Resonance

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Combining ligand-enhanced backdonation and steric shielding to stabilize a mono-substituted Au(i) carbene

Abstract: A mono-substituted Au(I) carbene was prepared by reacting HC(N2)(Dmp) (Dmp = 2,6-dimesitylphenyl) with an (o-carboranyl)-diphosphine AuNTf2 complex. It is stable up to –10°C and was characterized by NMR spectrocopy. According...

Cited by 1 publication

References 26 publications

Theory and computation of nuclear shielding

Theory and computation of nuclear shielding

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