Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion
The consideration of the disposition of minima of electron density and electrostatic potential along the line between non-covalently bound atoms in systems with Hal−···CH3–Y (Hal− = Cl, Br; Y = N, O) fragments allowed to prove that the c...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-03-01
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| Series: | Molecules |
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| Online Access: | http://www.mdpi.com/1420-3049/24/6/1083 |
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| author | Ekaterina Bartashevich Yury Matveychuk Vladimir Tsirelson |
| author_facet | Ekaterina Bartashevich Yury Matveychuk Vladimir Tsirelson |
| author_sort | Ekaterina Bartashevich |
| collection | DOAJ |
| description | The consideration of the disposition of minima of electron density and electrostatic potential along the line between non-covalently bound atoms in systems with Hal−···CH3–Y (Hal− = Cl, Br; Y = N, O) fragments allowed to prove that the carbon atom in methyl group serves as an electrophilic site provider. These interactions between halide anion and carbon in methyl group can be categorized as the typical tetrel bonds. Statistics of geometrical parameters for such tetrel bonds in CSD is analyzed. It is established that the binding energy in molecular complexes with tetrel bonds correlate with the potential acting on an electron in molecule (PAEM). The PAEM barriers for tetrel bonds show a similar behavior for both sets of complexes with Br− and Cl− electron donors. |
| first_indexed | 2024-12-21T15:44:21Z |
| format | Article |
| id | doaj.art-e93ce7df40e04ec58914720298a17daf |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-12-21T15:44:21Z |
| publishDate | 2019-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-e93ce7df40e04ec58914720298a17daf2022-12-21T18:58:24ZengMDPI AGMolecules1420-30492019-03-01246108310.3390/molecules24061083molecules24061083Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic CriterionEkaterina Bartashevich0Yury Matveychuk1Vladimir Tsirelson2Research Laboratory of Multiscale Modelling of Multicomponent Functional Materials, REC Nanotechnology, South Ural State University, 454080 Chelyabinsk, RussiaResearch Laboratory of Multiscale Modelling of Multicomponent Functional Materials, REC Nanotechnology, South Ural State University, 454080 Chelyabinsk, RussiaResearch Laboratory of Multiscale Modelling of Multicomponent Functional Materials, REC Nanotechnology, South Ural State University, 454080 Chelyabinsk, RussiaThe consideration of the disposition of minima of electron density and electrostatic potential along the line between non-covalently bound atoms in systems with Hal−···CH3–Y (Hal− = Cl, Br; Y = N, O) fragments allowed to prove that the carbon atom in methyl group serves as an electrophilic site provider. These interactions between halide anion and carbon in methyl group can be categorized as the typical tetrel bonds. Statistics of geometrical parameters for such tetrel bonds in CSD is analyzed. It is established that the binding energy in molecular complexes with tetrel bonds correlate with the potential acting on an electron in molecule (PAEM). The PAEM barriers for tetrel bonds show a similar behavior for both sets of complexes with Br− and Cl− electron donors.http://www.mdpi.com/1420-3049/24/6/1083tetrel bondelectron densityelectrostatic potentialpotential acting on an electron in molecule |
| spellingShingle | Ekaterina Bartashevich Yury Matveychuk Vladimir Tsirelson Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion Molecules tetrel bond electron density electrostatic potential potential acting on an electron in molecule |
| title | Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion |
| title_full | Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion |
| title_fullStr | Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion |
| title_full_unstemmed | Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion |
| title_short | Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion |
| title_sort | identification of the tetrel bonds between halide anions and carbon atom of methyl groups using electronic criterion |
| topic | tetrel bond electron density electrostatic potential potential acting on an electron in molecule |
| url | http://www.mdpi.com/1420-3049/24/6/1083 |
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