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Royal Society of Chemistry, RSC Advances, 22(9), p. 12520-12537, 2019

DOI: 10.1039/c9ra02116g

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Solving the enigma of weak fluorine contacts in the solid state: a periodic DFT study of fluorinated organic crystals

Journal article published in 2019 by Elena O. Levina ORCID, Ivan Y. Chernyshov ORCID, Alexander P. Voronin ORCID, Leonid N. Alekseiko ORCID, Adam I. Stash ORCID, Mikhail V. Vener ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

The nature and strength of weak C–H⋯F–C and C–F⋯F–C interactions and their role in organofluorine molecular crystals were studied using periodic DFT coupled with CSD data mining and experimental sublimation enthalpies.