Journal
INORGANIC CHEMISTRY
Volume 60, Issue 17, Pages 13200-13211Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.1c01591
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Funding
- Academy of Finland [295581]
- Russian Science Foundation [19-73-10016]
- Russian Science Foundation [19-73-10016] Funding Source: Russian Science Foundation
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This study found rare halogen bonding with metal-involved stabilizing contact in two metallopolymeric cocrystals, and investigated the nature of their noncovalent contact. Computational studies revealed that the I...I halogen bond is the strongest noncovalent interaction in both systems.
Two isostructural trans-[MI2(CNXyl)(2)].I-2 (M = Pd or Pt; CNXyl = 2,6-dimethylphenyl isocyanide) metallopolymeric cocrystals containing uncommon bifurcated iodine...(metaliodide) contact were obtained. In addition to classical halogen bonding, single-crystal X-ray diffraction analysis revealed a rare type of metal-involved stabilizing contact in both cocrystals. The nature of the noncovalent contact was studied computationally (via DFT, electrostatic surface potential, electron localization function, quantum theory of atoms in molecules, and noncovalent interactions plot methods). Studies confirmed that the I...I halogen bond is the strongest noncovalent interaction in the systems, followed by weaker I...M interaction. The electrophilic and nucleophilic nature of atoms participating in I...M interaction was studied with ED/ESP minima analysis. In trans-[PtI2(CNXyl)(2)].I-2 cocrystal, Pt atoms act as weak nucleophiles in I...Pt interaction. In the case of trans-[PdI2(CNXyl)(2)].I-2 cocrystal, electrophilic/nucleophilic roles of Pd and I are not clear, and thus the quasimetallophilic nature of the I...Pd interaction was suggested.
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