Tetrabromoethane as <i>σ</i>-Hole Donor toward Bromide Ligands: Halogen Bonding between C<sub>2</sub>H<sub>2</sub>Br<sub>4</sub> and Bromide Dialkylcyanamide Platinum(II) Complexes
oleh: Anna M. Cheranyova, Daniil M. Ivanov
| Format: | Article |
|---|---|
| Diterbitkan: | MDPI AG 2021-07-01 |
Deskripsi
The complexes <i>trans</i>-[PtBr<sub>2</sub>(NCNR<sub>2</sub>)<sub>2</sub>] (R<sub>2</sub> = Me<sub>2</sub><b>1</b>, (CH<sub>2</sub>)<sub>5</sub><b>2</b>) were cocrystallized with 1,1,2,2-tetrabromoethane (<b>tbe</b>) in CH<sub>2</sub>Cl<sub>2</sub> forming solvates <b>1·tbe</b> and <b>2·tbe</b>, respectively. In both solvates, <b>tbe</b> involved halogen bonding, viz. the C–Br···Br–Pt interactions, were detected by single-crystal X-ray diffractions experiments. Appropriate density functional theory calculations (M06/def2-TZVP) performed for isolated molecules and complex-<b>tbe</b> clusters, where the existence of the interactions and their noncovalent nature were confirmed by electrostatic potential surfaces (<i>ρ</i> = 0.001 a.u.) for isolated molecules, topology analysis of electron density, electron localization function and HOMO-LUMO overlap projections for clusters.