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Fluorine-fluorine interactions in the solid state: an experimental and theoretical Study

Baker, Robert J., Colavita, Paula E., Murphy, Deirdre M., Platts, James Alexis and Wallis, John D. 2012. Fluorine-fluorine interactions in the solid state: an experimental and theoretical Study. The Journal of Physical Chemistry A 116 (5) , pp. 1435-1444. 10.1021/jp2099976

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Abstract

The solid state structures of three compounds that contain a perfluorinated chain, CF3(CF2)(5)CH2CH(CH3)CO2H, CF3(CF2)(5)(CH2)(4)(CF2)(5)CF3 and {CF3(CF2)(5)CH2CH2}(3)P=O have been compared and a number of C-F center dot center dot center dot F-C and C-F center dot center dot center dot H-C interactions that are closer than the sum of the van der Waals radii have been identified. These interactions have been probed by a comprehensive computational chemistry investigation and the stabilizing energy between dimeric fragments was found to be 0.26-29.64 kcal/mol, depending on the type of interaction. An Atoms-in-Molecules (AIM) study has confirmed that specific C-F center dot center dot center dot F-C interactions are indeed present, and are not due simply to crystal packing. The weakly stabilizing nature of these interactions has been utilized in the physisorption of a selected number of compounds containing long chain perfluorinated ponytails onto a perfluorinated self-assembled monolayer, which has been characterized by IRRAS (Infrared Reflection Absorption Spectroscopy).

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: American Chemical Society
ISSN: 1089-5639
Last Modified: 04 Jun 2017 03:46
URI: http://orca-mwe.cf.ac.uk/id/eprint/26198

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