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Journal of Structural Chemistry

2009 year, number 4

-Fπ, F, AND FF INTERMOLECULAR INTERACTIONS AND F-AGGREGATION: ROLE IN CRYSTAL ENGINEERING OF FLUOROORGANIC COMPOUNDS

T. V. Rybalova, I. Y. Bagryanskaya
Keywords: -F?, F, and FF intermolecuar interactions, F-aggregation, quantum-topological analysis, quantum-chemical calculations
Pages: 767-769

Abstract

Systematization of the available literature data on -Fπ, F, and FF interactions, namely, statistical studies of the geometry of the corresponding contacts were carried out using the Cambridge Structural Database (CSD) and theoretical quantum-chemical estimations of their energies. The most typical supramolecular motifs (finite or infinite) involving the F atom were revealed based on recent X-ray studies of a few dozens of fluoroarenes carried out at the Novosibirsk Institute of Organic Chemistry. Our recent data were summarized. To assess the role of the above interactions, we used topological analysis of electron density distribution in terms of Bader's QTAIM theory. Our DFT/PBE/3z quantum-chemical calculations of the interaction energies of molecular pairs in diazafluorene crystals formed by -Fπ, C-F, and FF nonvalent short contacts are presented.