ArticleMolecules (Basel, Switzerland)2021
Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- The Next Frontier in the Study of Noncovalent Bonding: Transition Metals.Molecules (Basel, Switzerland) · 2025Article
- Ability of strained C atoms to act as an electron donor.Chemical science · 2025Article
- Halogen Bond to Experimentally Significant N-Heterocyclic Carbenes (I, IMeInternational journal of molecular sciences · 2023Article
- Nature of Beryllium, Magnesium, and Zinc Bonds in Carbene⋯MXInternational journal of molecular sciences · 2022Article
- On the Coexistence of the Carbene⋯H-D Hydrogen Bond and Other Accompanying Interactions in Forty Dimers of N-Heterocyclic-Carbenes (I, IMeMolecules (Basel, Switzerland) · 2022Article
- Insight into Spodium-π Bonding Characteristics of the MXMolecules (Basel, Switzerland) · 2022Article
- Exploring Intra- and Intermolecular Interactions in SelectedMolecules (Basel, Switzerland) · 2022Article
- Theoretical Study of N-Heterocyclic-Carbene-ZnXMaterials (Basel, Switzerland) · 2021Article
- Methyl groups as widespread Lewis bases in noncovalent interactions.Nature communications · 2021Article
- The Structures of ZnClMolecules (Basel, Switzerland) · 2021Article
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1 author.
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Abstract
The aim of this article is to present results of theoretical study on the properties of C⋯M bonds, where C is either a carbene or carbodiphosphorane carbon atom and M is an acidic center of MX2 (M = Be, Mg, Zn). Due to the rarity of theoretical data regarding the C⋯Zn bond (i.e., the zinc bond), the main focus is placed on comparing the characteristics of this interaction with C⋯Be (beryllium bond) and C⋯Mg (magnesium bond). For this purpose, theoretical studies (ωB97X-D/6-311++G(2df,2p)) have been performed for a large group of dimers formed by MX2 (X = H, F, Cl, Br, Me) and either a carbene ((NH2)2C, imidazol-2-ylidene, imidazolidin-2-ylidene, tetrahydropyrymid-2-ylidene, cyclopropenylidene) or carbodiphosphorane ((PH3)2C, (NH3)2C) molecule. The investigated dimers are characterized by a very strong charge transfer effect from either the carbene or carbodiphosphorane molecule to the MX2 one. This may even be over six times as strong as in the water dimer. According to the QTAIM and NCI method, the zinc bond is not very different than the beryllium bond, with both featuring a significant covalent contribution. However, the zinc bond should be definitely stronger if delocalization index is considered.
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