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Probing Non-covalent Interactions Driving Molecular Assembly in Organo-electronic Building Blocks

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.

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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, Accepted Manuscript

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    Probing Non-covalent Interactions Driving Molecular Assembly in Organo-electronic Building Blocks

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

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