Intermolecular (Isocyano group)•••PtII Interactions Involving Coordinated Isocyanides in Cyclometalated PtII Complexes

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Intermolecular (Isocyano group)•••PtII Interactions Involving Coordinated Isocyanides in Cyclometalated PtII Complexes. / Katkova, Svetlana A.; Mikherdov, Alexander S.; Sokolova, Elina V.; Novikov, Alexander S.; Starova, Galina L.; Kinzhalov, Mikhail A.

In: Journal of Molecular Structure, Vol. 1253, 132230, 05.04.2022.

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

BibTeX

@article{1077642710c246309f067598beb267c2,

title = "Intermolecular (Isocyano group)•••PtII Interactions Involving Coordinated Isocyanides in Cyclometalated PtII Complexes",

abstract = "A series of platinum(II) isocyanide complexes [Pt(ppy)Cl(CNR)] (ppy = 2-phenylpyridinato-C 2,N; R = Mes 1, C 6H 2–2,6-Me 2–4-Br 2, C 6H 2–2-F-3-Cl-4-Br 3, naphthalen-2-yl 4) were prepared and characterized by high resolution ESI-MS, 1D and 2D NMR, IR, UV–Vis absorption, and photoluminescence spectroscopies, as well as single-crystal X-ray diffraction. Analysis of X-ray diffraction data allowed us to identify (isocyano group)···Pt II interactions where the nitrogen atom of the isocyano group acts as a π-hole donor toward a d z 2-orbital of Pt II. The presence of these noncovalent interactions was confirmed by DFT calculations followed by NCI analysis and topological analysis of the electron density distribution within the framework of Bader's theory (QTAIM method). Processing of CSD data allowed verification of the contacts between coordinated isocyano moieties and various d 9 and d 8- metal-centers (Au I, Au III, Ag I, Pt II, Pd II, Ni II, Rh I) to be performed. ",

keywords = "Cyclometalated complexes, DFT calculations, Isocyanides, Noncovalent interactions",

author = "Katkova, {Svetlana A.} and Mikherdov, {Alexander S.} and Sokolova, {Elina V.} and Novikov, {Alexander S.} and Starova, {Galina L.} and Kinzhalov, {Mikhail A.}",

note = "Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",

year = "2022",

month = apr,

day = "5",

doi = "10.1016/j.molstruc.2021.132230",

language = "English",

volume = "1253",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Intermolecular (Isocyano group)•••PtII Interactions Involving Coordinated Isocyanides in Cyclometalated PtII Complexes

AU - Katkova, Svetlana A.

AU - Mikherdov, Alexander S.

AU - Sokolova, Elina V.

AU - Novikov, Alexander S.

AU - Starova, Galina L.

AU - Kinzhalov, Mikhail A.

PY - 2022/4/5

Y1 - 2022/4/5

N2 - A series of platinum(II) isocyanide complexes [Pt(ppy)Cl(CNR)] (ppy = 2-phenylpyridinato-C 2,N; R = Mes 1, C 6H 2–2,6-Me 2–4-Br 2, C 6H 2–2-F-3-Cl-4-Br 3, naphthalen-2-yl 4) were prepared and characterized by high resolution ESI-MS, 1D and 2D NMR, IR, UV–Vis absorption, and photoluminescence spectroscopies, as well as single-crystal X-ray diffraction. Analysis of X-ray diffraction data allowed us to identify (isocyano group)···Pt II interactions where the nitrogen atom of the isocyano group acts as a π-hole donor toward a d z 2-orbital of Pt II. The presence of these noncovalent interactions was confirmed by DFT calculations followed by NCI analysis and topological analysis of the electron density distribution within the framework of Bader's theory (QTAIM method). Processing of CSD data allowed verification of the contacts between coordinated isocyano moieties and various d 9 and d 8- metal-centers (Au I, Au III, Ag I, Pt II, Pd II, Ni II, Rh I) to be performed.

AB - A series of platinum(II) isocyanide complexes [Pt(ppy)Cl(CNR)] (ppy = 2-phenylpyridinato-C 2,N; R = Mes 1, C 6H 2–2,6-Me 2–4-Br 2, C 6H 2–2-F-3-Cl-4-Br 3, naphthalen-2-yl 4) were prepared and characterized by high resolution ESI-MS, 1D and 2D NMR, IR, UV–Vis absorption, and photoluminescence spectroscopies, as well as single-crystal X-ray diffraction. Analysis of X-ray diffraction data allowed us to identify (isocyano group)···Pt II interactions where the nitrogen atom of the isocyano group acts as a π-hole donor toward a d z 2-orbital of Pt II. The presence of these noncovalent interactions was confirmed by DFT calculations followed by NCI analysis and topological analysis of the electron density distribution within the framework of Bader's theory (QTAIM method). Processing of CSD data allowed verification of the contacts between coordinated isocyano moieties and various d 9 and d 8- metal-centers (Au I, Au III, Ag I, Pt II, Pd II, Ni II, Rh I) to be performed.

KW - Cyclometalated complexes

KW - DFT calculations

KW - Isocyanides

KW - Noncovalent interactions

UR - http://www.scopus.com/inward/record.url?scp=85121903586&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2021.132230

DO - 10.1016/j.molstruc.2021.132230

M3 - Article

VL - 1253

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

M1 - 132230

ER -

ID: 90477357