Studies of Nature of Uncommon Bifurcated I-I···(I - M) Metal-Involving Noncovalent Interaction in Palladium(II) and Platinum(II) Isocyanide Cocrystals

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Studies of Nature of Uncommon Bifurcated I-I···(I - M) Metal-Involving Noncovalent Interaction in Palladium(II) and Platinum(II) Isocyanide Cocrystals. / Bulatova, Margarita; Ivanov, Daniil M.; Rautiainen, J. Mikko; Kinzhalov, Mikhail A.; Truong, Khai Nghi; Lahtinen, Manu; Haukka, Matti.

In: Inorganic Chemistry, Vol. 60, No. 17, 06.09.2021, p. 13200–13211.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{bd9c56e1bddb4cadabe572617d764f60,

title = "Studies of Nature of Uncommon Bifurcated I-I···(I - M) Metal-Involving Noncovalent Interaction in Palladium(II) and Platinum(II) Isocyanide Cocrystals",

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.",

author = "Margarita Bulatova and Ivanov, {Daniil M.} and Rautiainen, {J. Mikko} and Kinzhalov, {Mikhail A.} and Truong, {Khai Nghi} and Manu Lahtinen and Matti Haukka",

note = "Publisher Copyright: {\textcopyright} 2021 The Authors. Published by American Chemical Society.",

year = "2021",

month = sep,

day = "6",

doi = "10.1021/acs.inorgchem.1c01591",

language = "English",

volume = "60",

pages = "13200–13211",

journal = "Inorganic Chemistry",

issn = "0020-1669",

publisher = "American Chemical Society",

number = "17",

}

RIS

TY - JOUR

T1 - Studies of Nature of Uncommon Bifurcated I-I···(I - M) Metal-Involving Noncovalent Interaction in Palladium(II) and Platinum(II) Isocyanide Cocrystals

AU - Bulatova, Margarita

AU - Ivanov, Daniil M.

AU - Rautiainen, J. Mikko

AU - Kinzhalov, Mikhail A.

AU - Truong, Khai Nghi

AU - Lahtinen, Manu

AU - Haukka, Matti

PY - 2021/9/6

Y1 - 2021/9/6

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85112752961&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/2d8c8b91-5051-3e60-8899-ef7f4037cdd9/

U2 - 10.1021/acs.inorgchem.1c01591

DO - 10.1021/acs.inorgchem.1c01591

M3 - Article

C2 - 34357775

AN - SCOPUS:85112752961

VL - 60

SP - 13200

EP - 13211

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 17

ER -

ID: 85582773