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
Publication date: 06/08/2021
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
Contributing organizations
Related projects
- Functional Metallopolymers
- Haukka, Matti
- Research Council of Finland
Ministry reporting: Yes
Reporting Year: 2021
JUFO rating: 2