Research output: Contribution to journal › Article › peer-review
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.
| Original language | English |
|---|---|
| Pages (from-to) | 1655-1665 |
| Number of pages | 11 |
| Journal | Inorganic Chemistry Frontiers |
| Volume | 9 |
| Issue number | 8 |
| Early online date | 14 Feb 2022 |
| DOIs | |
| State | Published - 14 Feb 2022 |
ID: 92929059