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The cocrystallization of trans-[PtI 2(NCR) 2] (R = NMe 2 1, NEt 2 2, Ph 3, o-ClC 6H 4 4) with iodine and iodoform gave the crystalline adducts 1∙4I 2, 2∙2CHI 3, 3∙2CHI 3, and 4∙4I 2, whose structures were studied by single-crystal X-ray diffractometry (XRD). In the structures, apart from the rather predictable C-H⋯I hydrogen bonds (HBs) and I-I⋯I or C-I⋯I halogen bonds (XBs) with the iodide ligands, we identified bifurcated I-I⋯(I-Pt) and C-I⋯(I-Pt) metal-involving XBs, where the platinum center and iodide ligands function as simultaneous XB acceptors toward σ-holes of I atoms in I 2 or CHI 3. Appropriate density functional theory (DFT) calculations (PBE-D3/jorge-DZP-DKH with plane waves in the GAPW method) performed with periodic boundary conditions confirmed the existence of the bifurcated metal-involving I-I⋯(I-Pt) and C-I⋯(I-Pt) interactions and their noncovalent nature.

Язык оригиналаанглийский
Номер статьи4555
ЖурналInternational Journal of Molecular Sciences
Том26
Номер выпуска10
DOI
СостояниеОпубликовано - 9 мая 2025

ID: 138079753