Abnormalities of the Halogen Bonds in the Complexes between Y<sub>2</sub>CTe (Y = H, F, CH<sub>3</sub>) and XF (X = F, Cl, Br, I)
In this work, the hydrogen bonds and halogen bonds in the complexes between Y<sub>2</sub>CTe (Y = H, F, CH<sub>3</sub>) and XF (X = F, Cl, Br, I) have been studied by quantum chemical calculations. We found three interesting abnormalities regarding the interactions. Firstly,...
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MDPI AG
2022-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/23/8523 |
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| author | Ya-Qian Wang Rui-Jing Wang Qing-Zhong Li Zhi-Wu Yu |
| author_facet | Ya-Qian Wang Rui-Jing Wang Qing-Zhong Li Zhi-Wu Yu |
| author_sort | Ya-Qian Wang |
| collection | DOAJ |
| description | In this work, the hydrogen bonds and halogen bonds in the complexes between Y<sub>2</sub>CTe (Y = H, F, CH<sub>3</sub>) and XF (X = F, Cl, Br, I) have been studied by quantum chemical calculations. We found three interesting abnormalities regarding the interactions. Firstly, the strength of halogen bonds increases in the order of IF < BrF < ClF < F<sub>2</sub>. Secondly, the halogen bonds formed by F<sub>2</sub> are very strong, with an interaction energy in the range between −199.8 and −233.1 kJ/mol. Thirdly, all the halogen bonds are stronger than the hydrogen bonds in the systems we examined. All these results are against the general understanding of halogen bonds. These apparent abnormal properties are reconciled with the high polarizability of the Te atom and the strong inducing effect of F on the Te atom of Y<sub>2</sub>CTe. These findings provide a new perspective on halogen bonds. Additionally, we also proposed bonding distance-based methods to compare the strength of halogen/hydrogen bonds formed between different donor atoms and the same acceptor atom. |
| first_indexed | 2024-03-09T17:38:47Z |
| format | Article |
| id | doaj.art-81a83f76bcd4421fbb910581bf62d84a |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T17:38:47Z |
| publishDate | 2022-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-81a83f76bcd4421fbb910581bf62d84a2023-11-24T11:43:38ZengMDPI AGMolecules1420-30492022-12-012723852310.3390/molecules27238523Abnormalities of the Halogen Bonds in the Complexes between Y<sub>2</sub>CTe (Y = H, F, CH<sub>3</sub>) and XF (X = F, Cl, Br, I)Ya-Qian Wang0Rui-Jing Wang1Qing-Zhong Li2Zhi-Wu Yu3MOE Key Laboratory of Bioorganic Phosphorous Chemistry and Chemical Biology, Department of Chemistry, Tsinghua University, Beijing 100084, ChinaThe Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, ChinaThe Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, ChinaMOE Key Laboratory of Bioorganic Phosphorous Chemistry and Chemical Biology, Department of Chemistry, Tsinghua University, Beijing 100084, ChinaIn this work, the hydrogen bonds and halogen bonds in the complexes between Y<sub>2</sub>CTe (Y = H, F, CH<sub>3</sub>) and XF (X = F, Cl, Br, I) have been studied by quantum chemical calculations. We found three interesting abnormalities regarding the interactions. Firstly, the strength of halogen bonds increases in the order of IF < BrF < ClF < F<sub>2</sub>. Secondly, the halogen bonds formed by F<sub>2</sub> are very strong, with an interaction energy in the range between −199.8 and −233.1 kJ/mol. Thirdly, all the halogen bonds are stronger than the hydrogen bonds in the systems we examined. All these results are against the general understanding of halogen bonds. These apparent abnormal properties are reconciled with the high polarizability of the Te atom and the strong inducing effect of F on the Te atom of Y<sub>2</sub>CTe. These findings provide a new perspective on halogen bonds. Additionally, we also proposed bonding distance-based methods to compare the strength of halogen/hydrogen bonds formed between different donor atoms and the same acceptor atom.https://www.mdpi.com/1420-3049/27/23/8523halogen bondhydrogen bondabnormalitycompetitionAIMNBO |
| spellingShingle | Ya-Qian Wang Rui-Jing Wang Qing-Zhong Li Zhi-Wu Yu Abnormalities of the Halogen Bonds in the Complexes between Y<sub>2</sub>CTe (Y = H, F, CH<sub>3</sub>) and XF (X = F, Cl, Br, I) Molecules halogen bond hydrogen bond abnormality competition AIM NBO |
| title | Abnormalities of the Halogen Bonds in the Complexes between Y<sub>2</sub>CTe (Y = H, F, CH<sub>3</sub>) and XF (X = F, Cl, Br, I) |
| title_full | Abnormalities of the Halogen Bonds in the Complexes between Y<sub>2</sub>CTe (Y = H, F, CH<sub>3</sub>) and XF (X = F, Cl, Br, I) |
| title_fullStr | Abnormalities of the Halogen Bonds in the Complexes between Y<sub>2</sub>CTe (Y = H, F, CH<sub>3</sub>) and XF (X = F, Cl, Br, I) |
| title_full_unstemmed | Abnormalities of the Halogen Bonds in the Complexes between Y<sub>2</sub>CTe (Y = H, F, CH<sub>3</sub>) and XF (X = F, Cl, Br, I) |
| title_short | Abnormalities of the Halogen Bonds in the Complexes between Y<sub>2</sub>CTe (Y = H, F, CH<sub>3</sub>) and XF (X = F, Cl, Br, I) |
| title_sort | abnormalities of the halogen bonds in the complexes between y sub 2 sub cte y h f ch sub 3 sub and xf x f cl br i |
| topic | halogen bond hydrogen bond abnormality competition AIM NBO |
| url | https://www.mdpi.com/1420-3049/27/23/8523 |
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