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Chalcogen Bond versus Halogen Bond: Changing Contributions in Determining the Crystal Packing of Dihalobenzochalcogenadiazoles

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Title: Chalcogen Bond versus Halogen Bond: Changing Contributions in Determining the Crystal Packing of Dihalobenzochalcogenadiazoles
Authors: Ishigaki, Yusuke Browse this author →KAKEN DB
Shimomura, Kai Browse this author
Asai, Kota Browse this author
Shimajiri, Takuya Browse this author
Akutagawa, Tomoyuki Browse this author →KAKEN DB
Fukushima, Takanori Browse this author
Suzuki, Takanori Browse this author →KAKEN DB
Keywords: Crystal engineering
Intermolecular interaction
Chalcogenadiazole
Issue Date: Mar-2022
Publisher: 日本化学会(Chemical Society of Japan)
Journal Title: Bulletin of the chemical society of Japan
Volume: 95
Issue: 3
Start Page: 522
End Page: 531
Publisher DOI: 10.1246/bcsj.20220008
Abstract: In the crystals of 4,7-dihalobenzo[c][1,2,5]chalcogenadiazoles, the molecules are connected by two competing secondary bonding interactions: chalcogen bond (ChB) and halogen bond (HaB). Because the strengths of ChB and HaB change according to the kind of chalcogen (E: S, Se, Te) and halogen (X: Cl, Br, l), their relative contributions in determining the crystal packing can also change. Six newly determined crystal structures as well as 3 previously reported structures can be categorized into two groups: ChB-dominant and HaB-dominant structures. HaB in which X = I is strong enough to dictate the crystal packing of compounds with E = S and Se, but not where E = Te, whereas HaB in which X = Cl or Br has little effect on ChB-dominant molecular networks in crystals. The observed changing contributions of ChB and HaB may be useful for designing new supramolecular synthons for crystal engineering.
Type: article
URI: http://hdl.handle.net/2115/85202
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

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