A1 Journal article (refereed)
Studies of Nature of Uncommon Bifurcated I–I···(I–M) Metal-Involving Noncovalent Interaction in Palladium(II) and Platinum(II) Isocyanide Cocrystals (2021)


Bulatova, M., Ivanov, D. M., Rautiainen, J. M., Kinzhalov, M. A., Truong, K.-N., Lahtinen, M., & Haukka, M. (2021). Studies of Nature of Uncommon Bifurcated I–I···(I–M) Metal-Involving Noncovalent Interaction in Palladium(II) and Platinum(II) Isocyanide Cocrystals. Inorganic Chemistry, 60(17), 13200-13211. https://doi.org/10.1021/acs.inorgchem.1c01591


JYU authors or editors


Publication details

All authors or editors: Bulatova, Margarita; Ivanov, Daniil M.; Rautiainen, J. Mikko; Kinzhalov, Mikhail A.; Truong, Khai-Nghi; Lahtinen, Manu; Haukka, Matti

Journal or series: Inorganic Chemistry

ISSN: 0020-1669

eISSN: 1520-510X

Publication year: 2021

Volume: 60

Issue number: 17

Pages range: 13200-13211

Publisher: American Chemical Society (ACS)

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1021/acs.inorgchem.1c01591

Publication open access: Openly available

Publication channel open access: Partially open access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/77829


Abstract

Two isostructural trans-[MI2(CNXyl)2]·I2 (M = Pd or Pt; CNXyl = 2,6-dimethylphenyl isocyanide) metallopolymeric cocrystals containing uncommon bifurcated iodine···(metal–iodide) 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]·I2 cocrystal, Pt atoms act as weak nucleophiles in I···Pt interaction. In the case of trans-[PdI2(CNXyl)2]·I2 cocrystal, electrophilic/nucleophilic roles of Pd and I are not clear, and thus the quasimetallophilic nature of the I···Pd interaction was suggested.


Keywords: coordination complexes; chemical bonds; metals; halogens; palladium; platinum


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Last updated on 2021-17-09 at 12:15