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Title: Probing non-covalent interactions driving molecular assembly in organo-electronic building blocks
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 ( F 5 BAI ; XB donor) and a pyridine disubstituted with either furans or thiophenes ( PyrFur 2 and PyrThio 2 ; 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 F 5 BAI-PyrFur 2 and F 5 BAI-PyrThio 2 co-crystals.  more » « less
Award ID(s):
1652094 1664998
NSF-PAR ID:
10088887
Author(s) / Creator(s):
; ; ; ; ; ; ;
Date Published:
Journal Name:
CrystEngComm
ISSN:
1466-8033
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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