ArticleInternational journal of molecular sciences2022
Nature of Beryllium, Magnesium, and Zinc Bonds in Carbene⋯MX
Article in International journal of molecular sciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed, 4 citations in OpenAlex.
- Current developments and trends in quantum crystallography.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Halogen Bond to Experimentally Significant N-Heterocyclic Carbenes (I, IMeInternational journal of molecular sciences · 2023Article
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
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Abstract
The nature of beryllium−, magnesium− and zinc−carbene bonds in the cyclopropenylidene⋯MX2 (M = Be, Mg, Zn; X = H, Br) and imidazol-2-ylidene⋯MBr2 dimers is investigated by the joint use of the topological QTAIM-based IQA decomposition scheme, the molecular orbital-based ETS-NOCV charge and energy decomposition method, and the LED energy decomposition approach based on the state-of-the-art DLPNO-CCSD(T) method. All these methods show that the C⋯M bond strengthens according to the following order: Zn < Mg << Be. Electrostatics is proved to be the dominant bond component, whereas the orbital component is far less important. It is shown that QTAIM/IQA underestimates electrostatic contribution for zinc bonds with respect to both ETS-NOCV and LED schemes. The σ carbene→MX2 donation appears to be much more important than the MX2→ carbene back-donation of π symmetry. The substitution of hydrogen atoms by bromine (X in MX2) strengthens the metal−carbene bond in all cases. The physical origin of rotational barriers has been unveiled by the ETS-NOCV approach.
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