| Autor: |
Ming-Chang Hou, Shu-Bin Yang, Qing-Zhong Li, Jian-Bo Cheng, Hai-Bei Li, Shu-Feng Liu |
| Jazyk: |
angličtina |
| Rok vydání: |
2018 |
| Předmět: |
|
| Zdroj: |
Molecules, Vol 24, Iss 1, p 10 (2018) |
| Druh dokumentu: |
article |
| ISSN: |
1420-3049 |
| DOI: |
10.3390/molecules24010010 |
| Popis: |
Carbon bonding is a weak interaction, particularly when a neutral molecule acts as an electron donor. Thus, there is an interesting question of how to enhance carbon bonding. In this paper, we found that the ⁻OCH3 group at the exocyclic carbon of fulvene can form a moderate carbon bond with NH3 with an interaction energy of about −10 kJ/mol. The ⁻OSiH3 group engages in a stronger tetrel bond than does the ⁻OGeH3 group, while a reverse result is found for both ⁻OSiF3 and ⁻OGeF3 groups. The abnormal order in the former is mainly due to the stronger orbital interaction in the ⁻OSiH3 complex, which has a larger deformation energy. The cyano groups adjoined to the fulvene ring not only cause a change in the interaction type, from vdW interactions in the unsubstituted system of ⁻OCF3 to carbon bonding, but also greatly strengthen tetrel bonding. The formation of tetrel bonding has an enhancing effect on the aromaticity of the fulvene ring. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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