Exploiting F Lone Pair···π_aromatic-hole Interaction Between Benzaldehyde And Tetrafluoromethane

Wang, Hao

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https://hdl.handle.net/2142/111273 Copy

Description

Title

Exploiting F Lone Pair···π_aromatic-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

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111273

DOI

10.15278/isms.2021.RD09

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