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Title:Exploiting F Lone Pair···πaromatic-hole Interaction Between Benzaldehyde And Tetrafluoromethane
Author(s):Wang, Hao
Contributor(s):Gou, Qian; Chen, Junha
Subject(s):Non-covalent interactions
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.
Issue Date:2021-06-24
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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