Almost linear I-Se-Br groups with d(Se-Br)>d(Se-I) occur in 1⋅2 IBr, the first "T-shaped" Se adduct with IBr, which was synthesized by the oxidative addition of IBr to 1,2-bis(3-methylimidazoline-2-selonyl)ethane (1) in MeCN. Density functional theory calculations indicate the intramolecular Br⋅⋅⋅H interactions as being responsible for the peculiar structural features of the I-Se-Br groups.
Keywords: Se ligands; density functional calculations; donor-acceptor systems; halogens; hypervalent compounds.
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