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Homoleptic and Heteroleptic Carbones L1-C-L2.

Ya Hu1, Jiayi Chen1, Qin Ma1

  • 1State Key Laboratory of Materials-Oriented Chemical Engineering, School of Chemistry and Molecular Engineering, Nanjing Tech University, Nanjing, China.

Angewandte Chemie (International Ed. in English)
|April 17, 2026
PubMed
Summary
This summary is machine-generated.

This study computationally investigates heteroleptic carbenes, finding they are stable and experimentally observable. Ligand interactions reveal complex bonding dynamics, with Pauli repulsion significantly impacting bond strength.

Keywords:
EDA‐NOCVbond dissociation energybonding analysisdivalent C(0)heteroleptic carbones

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Inorganic Chemistry

Background:

  • Heteroleptic carbenes (L1-C-L2) are compounds featuring two different ligands bound to a central carbon atom.
  • Understanding their electronic structure and bonding is crucial for predicting their stability and reactivity.

Purpose of the Study:

  • To computationally investigate the structural, energetic, and bonding properties of various heteroleptic carbenes.
  • To assess the experimental observability and bonding characteristics of these novel compounds.

Main Methods:

  • Density Functional Theory (DFT) at the BP86-D3(BJ)/def2-TZVPP level.
  • Ab initio theory at the Coupled Cluster Singles Doubles with Perturbative Triples (CCSD(T))/def2-TZVPP level.
  • Energy Decomposition Analysis with Natural Orbitals for Chemical Valence (EDA-NOCV) approach.

Main Results:

  • Most heteroleptic carbenes exhibit bent equilibrium structures, with exceptions showing linear geometry.
  • Calculated bond dissociation energies indicate that these carbenes are stable enough for experimental observation.
  • No direct correlation exists between bond length changes and carbon-ligand bond dissociation energy (BDE).
  • Pauli repulsion significantly influences carbon-ligand interactions, often outweighing attractive orbital interactions.
  • Weaker bonds in homoleptic complexes are strengthened in heteroleptic ones, while stronger bonds are weakened, though not quantitatively correlated.

Conclusions:

  • Heteroleptic carbenes are computationally predicted to be stable and observable.
  • The bonding in these systems is complex, influenced by steric and electronic factors, particularly Pauli repulsion.
  • The interplay between different ligands leads to nuanced changes in bond strength and length.