Fluorination effect on hydrogen bond topologies in water adducts of fluoropyridines

Wang, Juan

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https://hdl.handle.net/2142/100488 Copy

Description

Title

Fluorination effect on hydrogen bond topologies in water adducts of fluoropyridines

Author(s)

Wang, Juan

Contributor(s)

• Gou, Qian
• Feng, Gang
• Li, Xiaolong

Issue Date

2018-06-19

Keyword(s)

Rotational structure/frequencies

Abstract

The rotational spectra of a series of 1:1 adducts of water-fluoropyridines have been investigated by using pulsed jet Fourier transform microwave spectroscopy. Depending on the fluorination sites, the hydrogen bond topologies are quite different from each other. The water links with the N n-obital of 2,3-difluoropyridine and 2,6-difluoropyridine, respectively. through an O-H...N bond. In addition, one weak C-H...O bond might be contributable to the stabilization of the complex 2,3-difluoropyridine-water, while an O-H...F bond plausibly formed in the complex 2,6-difluoropyridine-water in which water acts as a double proton donor. Additional fluorination of the third site of 2,6-difluoropyridine creates a new active site ready to interact with water: the isomer stabilized by one C-H...O and one O-H...F hydrogen bond is proved by the experimental evidences to be the global minimum. This hydrogen topology is quite different from the all former rotational studied complexes involving pyridine and fluoropyridines.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100488

DOI

10.15278/isms.2018.TJ05

Copyright and License Information

Copyright 2018 Juan Wang

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