Exploiting π-type halogen bonds as a means to achieve mixed cocrystals: crystallographic and computational evidence of a Cl•••π halogen bond in the organic solid state

Emmett Feld; Eric Bosch; Daniel K. Unruh; Herman R. Krueger; Ryan H. Groeneman

doi:10.1039/d6ce00047a

January 1, 2026CrystEngComm

Exploiting π-type halogen bonds as a means to achieve mixed cocrystals: crystallographic and computational evidence of a Cl•••π halogen bond in the organic solid state

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Key Points

The research aims to explore the use of π-type halogen bonds in forming mixed cocrystals with specific organic compounds.
Synthesis of mixed co-crystals using 1,4-diiodoperchlorobenzene and iodoperchlorobenzene as halogen bond donors.
Crystallographic analysis to determine molecular arrangements.
Computational modeling to support crystallographic findings.
Successful formation of mixed cocrystals through halogen bonding was achieved.
Crystallographic data confirmed the presence of Cl•••π halogen bonds in the solid state.
Computational evidence aligns with experimental results, reinforcing the role of halogen bonds.

Implication

Demonstrates the formation of mixed cocrystals using halogen bonds in molecular solids, suggesting new material design strategies.

Abstract

The formation of a pair of mixed co-crystals based upon 1,4-diiodoperchlorobenzene and iodoperchlorobenzene as π-type halogen-bond donors is reported. These molecular solids are held together by the combination of I···π...

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Cite This Study

Feld et al. (2026) studied this question.

synapsesocial.com/papers/699e9177f5123be5ed04efe9 https://doi.org/10.1039/d6ce00047a

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Exploiting π-type halogen bonds as a means to achieve mixed cocrystals: crystallographic and computational evidence of a Cl•••π halogen bond in the organic solid state

Key Points

Implication

Abstract

Discussion

Cite This Study

Exploiting π-type halogen bonds as a means to achieve mixed cocrystals: crystallographic and computational evidence of a Cl•••π halogen bond in the organic solid state

Key Points

Implication

Abstract

Discussion

Cite This Study

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