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Tetrel Bond between 6-OTX<sub>3</sub>-Fulvene and NH<sub>3</sub>: Substituents and Aromaticity
oleh: Ming-Chang Hou, Shu-Bin Yang, Qing-Zhong Li, Jian-Bo Cheng, Hai-Bei Li, Shu-Feng Liu
Format: | Article |
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Diterbitkan: | MDPI AG 2018-12-01 |
Deskripsi
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 ⁻OCH<sub>3</sub> group at the exocyclic carbon of fulvene can form a moderate carbon bond with NH<sub>3</sub> with an interaction energy of about −10 kJ/mol. The ⁻OSiH<sub>3</sub> group engages in a stronger tetrel bond than does the ⁻OGeH<sub>3</sub> group, while a reverse result is found for both ⁻OSiF<sub>3</sub> and ⁻OGeF<sub>3</sub> groups. The abnormal order in the former is mainly due to the stronger orbital interaction in the ⁻OSiH<sub>3</sub> 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 ⁻OCF<sub>3</sub> 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.