Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
In the structures of the isostructural cocrystals [CuI 3(CNXyl) 3]·CHX 3 (X = Br, I), two adjacent Cu I-bound isocyanide groups, whose carbon lone pairs are blocked by ligation, exhibit nucleophilic properties induced by a π-donating d 10[Cu I] center and function as an integrated two-center halogen bond acceptor forming bifurcated μ 2-X⋯(C,C) halogen bonds. This bonding includes the electronegative regions of the two isocyanide ligands and a σ-hole of an X center of CHX 3 and it is not supported by any attractive X⋯Cu interactions. The true halogen bonding nature of the μ 2-X⋯(C̲-Cu-C̲) contacts was confirmed theoretically by DFT calculations using several computational tools (QTAIM, NCIplot, IRIPlot and IGMPlot indexes, MEP surfaces, ELF analysis, and electron density/electrostatic potential plots). Noncovalent interaction patterns of CNR ligands and also their metal-dependent chameleonic behavior toward noncovalent interactions were analyzed, considering the electronic properties of coordinating metal centers.
Язык оригинала | английский |
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Страницы (с-по) | 1655-1665 |
Число страниц | 11 |
Журнал | Inorganic Chemistry Frontiers |
Том | 9 |
Номер выпуска | 8 |
Дата раннего онлайн-доступа | 14 фев 2022 |
DOI | |
Состояние | Опубликовано - 14 фев 2022 |
ID: 92929059