title: The dominant role of chalcogen bonding in the crystal packing of 2D/3D aromatics.
abstract: The chalcogen bond is a nonclassical σ-hole-based noncovalent interaction with emerging applications in medicinal chemistry and material science. It is found in organic compounds, including 2D aromatics, but has so far never been observed in 3D aromatic inorganic boron hydrides. Thiaboranes, harboring a sulfur heteroatom in the icosahedral cage, are candidates for the formation of chalcogen bonds. The phenyl-substituted thiaborane, synthesized and crystalized in this study, forms sulfur⋅⋅⋅π type chalcogen bonds. Quantum chemical analysis revealed that these interactions are considerably stronger than both in their organic counterparts and in the known halogen bond. The reason is the existence of a highly positive σ-hole on the positively charged sulfur atom. This discovery expands the possibilities of applying substituted boron clusters in crystal engineering and drug design.
authors: Gilead Sciences Research Center and Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i. Flemingovo nám. 2, 16610 Prague 6 (Czech Republic).
authors: Jindřich
authors: J
authors: Fanfrlík
authors: Adam
authors: A
authors: Přáda
authors: Zdeňka
authors: Z
authors: Padělková
authors: Adam
authors: A
authors: Pecina
authors: Jan
authors: J
authors: Macháček
authors: Martin
authors: M
authors: Lepšík
authors: Josef
authors: J
authors: Holub
authors: Aleš
authors: A
authors: Růžička
authors: Drahomír
authors: D
authors: Hnyk
authors: Pavel
authors: P
authors: Hobza
keywords: X-ray diffraction; boranes; chalcogen bonds; crystal structures; sulfur