Parametric Evaluation of the Energy of Tetrel Bonds in Complexes of Tetrahedral Molecules with Ammonia and Halide Anions

E. V. Bartashevich; Барташевич Е. В.; S. E. Mukhitdinova; Мухитдинова С. Э.; I. V. Klyuev; Клюев И. В.; V. G. Tsirelson; Цирельсон В. Г.

doi:10.31857/S0044453723110043

Parametric Evaluation of the Energy of Tetrel Bonds in Complexes of Tetrahedral Molecules with Ammonia and Halide Anions

Autores: Bartashevich E.V.¹, Mukhitdinova S.E.¹, Klyuev I.V.¹, Tsirelson V.G.¹^,2
Afiliações:
1. South Ural State University (National Research University)
2. Mendeleev University of Chemical Technology of Russia
Edição: Volume 97, Nº 11 (2023)
Páginas: 1611-1619
Seção: STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
##submission.dateSubmitted##: 26.12.2023
##submission.datePublished##: 01.11.2023
URL: https://ogarev-online.ru/0044-4537/article/view/233066
DOI: https://doi.org/10.31857/S0044453723110043
EDN: https://elibrary.ru/KWPBDF
ID: 233066

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Resumo
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Resumo

The electronic properties of weak and strong tetrel bonds (TtBs) formed by the elements of the carbon subgroup Tt = C, Si, Ge, Sn, Pb, which provide their subatomic electrophilic site for noncovalent interactions, have been studied. Generalized quantitative models for evaluating the energy of tetrel bonds were obtained for a large sample of molecular complexes formed by halide anions or ammonia molecule with tetrahedral molecules used as an example. The replacement of the nucleophilic fragment in the complexes leads to different trends for the dependences of the interaction energy on the electronic characteristic of the bond. The minimum of the electrostatic potential on the line of the tetrel bond proved to be the most universal factor suitable for quantitative comparison of both weak and relatively strong bonds within a single parametric model.

Palavras-chave

tetrel bond, electron density, electrostatic potential, potential that acts on the electron in a molecule

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