Journal
CRYSTENGCOMM
Volume 24, Issue 24, Pages 4440-4446Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2ce00545j
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Funding
- MICIU/AEI of Spain [PID2020-115637GB-I00 FEDER]
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This work reports the ability of square planar d(8) transition metal complexes to establish unconventional halogen bonding interactions with chloro-, bromo-, and iodopentafluorobenzene as sigma-hole donors, through a combined computational and experimental analysis. The study shows that the metal center acts as the electron-rich atom, while the halogen atom acts as the acceptor via its sigma-hole in the directional halogen bonding.
This work reports a combined computational and experimental analysis of the ability of square planar d(8) transition metal complexes to establish unconventional halogen bonding interactions with chloro-, bromo-, and iodopentafluorobenzene as sigma-hole donors. Typical MMIDLINE HORIZONTAL ELLIPSISHa (M = transition metal and Ha = halogen) interactions are coordination bonds (frequently halides acting as counter ions) or semicoordination bonds (neutral lone pair donor halogens). However, in recent times a new binding mode has been described in the literature with a reverse donor-acceptor role. That is, directional C-Br,IMIDLINE HORIZONTAL ELLIPSISM halogen bonding (HaB) interactions have been reported where the metal center acts as the electron-rich atom and the halogen atom acts as the acceptor via its sigma-hole. In addition to the Cambridge Structural Database (CSD) survey of exemplifying X-ray structures, this manuscript reports a DFT study that investigates the relative ability of Ni, Pd, and Pt square planar complexes to participate in HaBs with chloro-, bromo-, and iodopentafluorobenzene.
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