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 editorsBulatova, Margarita; Ivanov, Daniil M.; Rautiainen, J. Mikko; Kinzhalov, Mikhail A.; Truong, Khai-Nghi; Lahtinen, Manu; Haukka, Matti

Journal or seriesInorganic Chemistry

ISSN0020-1669

eISSN1520-510X

Publication year2021

Publication date06/08/2021

Volume60

Issue number17

Pages range13200-13211

PublisherAmerican Chemical Society (ACS)

Publication countryUnited States

Publication languageEnglish

DOIhttps://doi.org/10.1021/acs.inorgchem.1c01591

Publication open accessOpenly available

Publication channel open accessPartially 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.


Keywordscoordination complexeschemical bondsmetalshalogenspalladiumplatinum


Contributing organizations


Related projects


Ministry reportingYes

Reporting Year2021

JUFO rating2


Last updated on 2024-26-03 at 09:20