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Ternary Cocrystals with Large Soft Cavities: A 1,4‐diiodotetrafluorobenzene (DITFB)⋅4‐Biphenylpyridine N‐oxide (BPNO) Host Assembled by Inclusion of Planar Aromatic Guests

Ternary Cocrystals with Large Soft Cavities: A 1,4‐diiodotetrafluorobenzene... A large soft‐cavity host composed of 1,4‐diiodotetrafluorobenzene (DITFB) and 4‐biphenylpyridine N‐oxide (BPNO) is assembled under the mediation of a planar aromatic guest molecule (pyrene or perylene) through C−I⋅⋅⋅−O−N+ halogen bonds and π‐hole⋅⋅⋅π bonds. Single‐crystal X‐ray diffraction reveals that guest molecules can be completely encapsulated in the four‐layer host cavity to assemble ternary host‐guest cocrystals; namely, Pyr@DITFB ⋅ BPNO and Per@DITFB ⋅ BPNO. The luminescence of these ternary cocrystals originates from their discrete guest molecules, which exhibit pure‐blue and yellow emissions, respectively, that are localized at 425 nm and in the range of 485 to 578 nm, respectively. In addition, the contribution of different fragments to the stabilization of the crystal structure is estimated by computational chemistry. These cocrystals have significant potential for use in optical applications or materials, such as photonics or organic light‐emitting diodes, respectively, that require to avoid the aggregation between luminophores. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png ChemPlusChem Wiley

Ternary Cocrystals with Large Soft Cavities: A 1,4‐diiodotetrafluorobenzene (DITFB)⋅4‐Biphenylpyridine N‐oxide (BPNO) Host Assembled by Inclusion of Planar Aromatic Guests

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References (1)

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    GAUSSIAN 09

Publisher
Wiley
Copyright
© 2021 Wiley‐VCH GmbH
eISSN
2192-6506
DOI
10.1002/cplu.202000779
Publisher site
See Article on Publisher Site

Abstract

A large soft‐cavity host composed of 1,4‐diiodotetrafluorobenzene (DITFB) and 4‐biphenylpyridine N‐oxide (BPNO) is assembled under the mediation of a planar aromatic guest molecule (pyrene or perylene) through C−I⋅⋅⋅−O−N+ halogen bonds and π‐hole⋅⋅⋅π bonds. Single‐crystal X‐ray diffraction reveals that guest molecules can be completely encapsulated in the four‐layer host cavity to assemble ternary host‐guest cocrystals; namely, Pyr@DITFB ⋅ BPNO and Per@DITFB ⋅ BPNO. The luminescence of these ternary cocrystals originates from their discrete guest molecules, which exhibit pure‐blue and yellow emissions, respectively, that are localized at 425 nm and in the range of 485 to 578 nm, respectively. In addition, the contribution of different fragments to the stabilization of the crystal structure is estimated by computational chemistry. These cocrystals have significant potential for use in optical applications or materials, such as photonics or organic light‐emitting diodes, respectively, that require to avoid the aggregation between luminophores.

Journal

ChemPlusChemWiley

Published: Feb 1, 2021

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