Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes

Overview

Journal Molecules

Publisher MDPI

Specialty Biology

Date 2021 Apr 30

PMID 33920004

Citations 8

Authors

Miroslaw Jablonski

Affiliations

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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.

Citing Articles

Halogen Bond to Experimentally Significant N-Heterocyclic Carbenes (I, IMe, IPr, IBu, IPh, IMes, IDipp, IAd; I = Imidazol-2-ylidene).

Jablonski M Int J Mol Sci. 2023; 24(10).

PMID: 37240403 PMC: 10219477. DOI: 10.3390/ijms24109057.

Nature of Beryllium, Magnesium, and Zinc Bonds in Carbene⋯MX (M = Be, Mg, Zn; X = H, Br) Dimers Revealed by the IQA, ETS-NOCV and LED Methods.

Sagan F, Mitoraj M, Jablonski M Int J Mol Sci. 2022; 23(23).

PMID: 36498996 PMC: 9738500. DOI: 10.3390/ijms232314668.

On the Coexistence of the Carbene⋯H-D Hydrogen Bond and Other Accompanying Interactions in Forty Dimers of N-Heterocyclic-Carbenes (I, IMe, IPr, IBu, IMes, IDipp, IAd; I = imidazol-2-ylidene) and Some Fundamental Proton Donors (HF, HCN, HO, MeOH,....

Jablonski M Molecules. 2022; 27(17).

PMID: 36080481 PMC: 9457876. DOI: 10.3390/molecules27175712.

Insight into Spodium-π Bonding Characteristics of the MX⋯π (M = Zn, Cd and Hg; X = Cl, Br and I) Complexes-A Theoretical Study.

Gao M, Zhao Q, Yu H, Fu M, Li Q Molecules. 2022; 27(9).

PMID: 35566234 PMC: 9101229. DOI: 10.3390/molecules27092885.

Exploring Intra- and Intermolecular Interactions in Selected -Oxides-The Role of Hydrogen Bonds.

Jezierska A, Panek J, Blaziak K, Raczynski K, Koll A Molecules. 2022; 27(3).

PMID: 35164056 PMC: 8846293. DOI: 10.3390/molecules27030792.

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