Exploiting F Lone Pair···π<sub>aromatic</sub>-hole Interaction Between Benzaldehyde And Tetrafluoromethane
Wang, Hao
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RD09_5471.pdf
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https://hdl.handle.net/2142/111273
Description
Title
Exploiting F Lone Pair···πaromatic-hole Interaction Between Benzaldehyde And Tetrafluoromethane
Author(s)
Wang, Hao
Contributor(s)
Gou, Qian
Chen, Junha
Issue Date
2021-06-24
Keyword(s)
Non-covalent interactions
Date of Ingest
2021-09-24T21:09:25Z
2022-01-21T16:10:29Z
Abstract
An unexpected dominating F lone pair···$\pi$$_{aromatic}$-hole interaction has been found to characterize the complex formed between benzaldehyde and tetrafluoromethane by exploring rotational spectroscopy which yields spectral feature with splittings originated from the internal rotation of -CF$_{3}$ around the F···$\pi$ direction. Complemented with theoretical analyses, it pointed out irrefutably that benzaldehyde reveals an aromatic $\pi$$^{*}$character which is ready to link with F lone pair.Secondary F···$\pi$-hole$_{-C=O-}$ and C $\sigma$-hole$_{CF4}$···$\pi$$_{aromatic}$ interactions are also contributive to the configuration pereference. In the comparison with the complex about C$_{6}$F$_{6}$-CF$_{4}$, C$_{6}$H$_{6}$-CF$_{4}$, it implies that, the aromatic $\pi$$^{*}$ antibonding orbital can be active not only by the substituents with electron withdrawing but also by the partner molecule with high electronegativity like CF$_{4}$, in participate the LP···$\pi$-hole interaction.
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5471.pdf
RD09_5471.pdf
