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Probing non-covalent interactions driving molecular assembly in organo-electronic building blocks

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Abstract

Recent advancements in material science exploit non-covalent interactions, such as halogen bonding (XB) or π-stacking within solid-state molecular frameworks for application in organic electronic devices. Herein, we focus on these and other non-covalent interactions and the effect that furan and thiophene substituents play on the solid-state properties of co-crystals formed between pentafluoro(iodoethynyl)benzene (F5BAI; XB donor) and a pyridine disubstituted with either furans or thiophenes (PyrFur2 and PyrThio2; XB acceptors). Spectroscopic and thermal analyses of 1 : 1 mixtures provide indirect evidence of XB interactions, whereas X-ray crystallography provides direct evidence that XB and π-stacking are present in both co-crystals. Density functional theory (DFT) computations provide insight into the relative electronic energetics of each pair-wise contact observed in the experimental F5BAI-PyrFur2 and F5BAI-PyrThio2 co-crystals.

Graphical abstract: Probing non-covalent interactions driving molecular assembly in organo-electronic building blocks

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Publication details

The article was received on 15 Feb 2019, accepted on 13 Mar 2019 and first published on 14 Mar 2019


Article type: Paper
DOI: 10.1039/C9CE00219G
Citation: CrystEngComm, 2019, Advance Article

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    Probing non-covalent interactions driving molecular assembly in organo-electronic building blocks

    S. N. Johnson, T. L. Ellington, D. T. Ngo, J. L. Nevarez, N. Sparks, A. L. Rheingold, D. L. Watkins and G. S. Tschumper, CrystEngComm, 2019, Advance Article , DOI: 10.1039/C9CE00219G

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