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182 results on '"A. Kinzhalov, Mikhail"'

3. Metal‐Induced Enhancement of Tetrel Bonding. The Case of C⋅⋅⋅X−IrIII (X=Cl, Br) Tetrel Bond Involving a Methyl Group.

Author

Gusak, Mikhail Yu., Kinzhalov, Mikhail A., Frontera, Antonio, Bokach, Nadezhda A., and Kukushkin, Vadim Yu.

Subjects
*NATURAL orbitals, *ELECTRIC potential, *METHYL groups, *HYDROGEN bonding, *ISOCYANIDES
Abstract

In X‐ray structures of the isomorphic mer‐[IrX3(THT)(CNXyl)2] (X=Cl 1, Br 2; THT=tetrahydrothiophene; Xyl=2,6‐Me2C6H3−) complexes, we revealed short intermolecular contacts between the C‐atom of an isocyanide methyl group and halide ligands of another molecule. Geometrical consideration of the X‐ray data and analysis of appropriate DFT studies allowed the attribution of these contacts to CMe⋅⋅⋅X−IrIII (X=Cl, Br) tetrel bond. Specifically, through the application of DFT calculations and various theoretical models, the presence of tetrel bonding interactions was validated, and the contribution of the CMe⋅⋅⋅X−IrIII interaction was assessed. The reinforcement of the tetrel bond upon the isocyanide coordination to iridium(III) is substantiated by molecular electrostatic potential (MEP) surface calculations. To distinguish the tetrel bonding characteristics of CMe⋅⋅⋅X−IrIII (X=Cl, Br) interactions from conventional hydrogen bonding, we employed multiple computational methodologies, including Natural Bond Orbital (NBO) analysis and Electron Localization Function (ELF) analysis. Additionally, Energy Decomposition Analysis (EDA) was applied to selected model systems to explore the underlying physical nature of these interactions. [ABSTRACT FROM AUTHOR]

Published
2024
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12. Mutual Placement of Isocyanide and Phosphine Ligands in Platinum(II) Complexes [PtHal 2 L 1 L 2 ] (Hal = Cl, Br, I; L 1 ,L 2 = CNCy, PPh 3) Leads to Highly-Efficient Photocatalysts for Hydrosilylation of Alkynes.

Author

Kashina, Maria V., Karcheuski, Andrei A., Kinzhalov, Mikhail A., Luzyanin, Konstantin V., and Katkova, Svetlana A.

Subjects
PHOTOCATALYSTS, HYDROSILYLATION, PLATINUM, PHOSPHINE, LIGANDS (Biochemistry)
Abstract

A series of platinum complexes featuring phosphine and isocyanide ligands [PtX2(PPh3)(CNCy)] (X = Cl, Br, and I) as well as their parent phosphine [PtX2(PPh3)2] and isocyanide [PtX2(CNCy)2] analogues have been prepared and evaluated as catalysts for the photocatalytic hydrosilylation of alkynes. Under violet light irradiation (λmax = 400 nm), phosphine–isocyanides complexes [PtX2(PPh3)(CNCy)] gave high yields of silylated products (product yield up to 99%, TONs up to 1.98 × 103). The blue light irradiation (λmax = 450 nm) was more suitable for the parent phosphine complexes [PtX2(PPh3)2], which showed comparable efficiency (product yield up to 99%, TON up to 1.98 × 103), while isocyanide complexes [PtX2(CNCy)2] were not active. [ABSTRACT FROM AUTHOR]

Published
2023
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13. Solid State Phosphorescence Enhancement of Pt II -Based Emitters via Combination of π-Hole(Isocyano Group)⋅⋅⋅ d z 2 [Pt II ] and I···Cl Halogen-Bonding Interactions.

Author

Katkova, Svetlana A., Antonova, Elina V., Cheranyova, Anna M., Ivanov, Daniil M., and Kinzhalov, Mikhail A.

Subjects
PLATINUM, PHOSPHORESCENCE, DENSITY functional theory, X-ray diffraction
Abstract

The PtII isocyanide complex [Pt(ppy)Cl(CNC6H4-C≡C-Ph)] (1, Hppy=2-phenylpyridine) was co-crystallized with 1,4-diiodotetrafluorobenzene (1,4-DITFB), yielding 1·½(1,4-DITFB) adduct. The I···Cl halogen-bonding and π-π-stacking interactions combined with the rare π-hole(isocyano group)⋅⋅⋅dz2[PtII] interactions were identified via analysis of X-ray diffraction data of the co-crystals. These two types of structure-determining interactions supplemented each other, and the system of I⋯Cl and π-hole(isocyano group)⋅⋅⋅dz2[PtII] contacts achieved a 1D extended ladder-type architecture. The density functional theory calculations, employing a set of computational tools, verified the role of I⋯Cl and π-hole(isocyano group)⋅⋅⋅dz2[PtII] noncovalent bonds in the spectrum of noncovalent forces. The solid-state photophysical study revealed an amplification of luminescence intensity in the co-crystals, which is attributed to the suppression of the nonradiative relaxation pathways due to an increase in the rigidity of the chromophore center. [ABSTRACT FROM AUTHOR]

Published
2023
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14. Isocyanide π-Hole Interactions Supported by Aurophilic Forces.

Author

Smirnov, Andrey S., Kinzhalov, Mikhail A., Gomila, Rosa M., Frontera, Antonio, Bokach, Nadezhda A., and Kukushkin, Vadim Yu.

Subjects
DENSITY functional theory, CRYSTAL structure
Abstract

Treatment of the [AuCl(tetrahydrothiophene)] complex with 4-chloro-2-iodo-1-isocyanobenzene furnished the gold(I) compound [AuCl(CNC6H3-4-Cl-2-I)] (1). In the crystal structure of 1, the linear C–Au–Cl group is subject to the solid-state head-to-tail pairing, which is determined by the aurophilic Au⋯Au and the rare π-holeCN⋯Cl interactions. These two types of structure-determining interactions are complementary to each other, and the system of Au⋯Au and CCN⋯Cl contacts accomplishes a 2D extended ladder-type architecture. In addition, the terminal I-atoms are involved in the three-center halogen bonding. Density functional theory calculations, employing a set of computational tools, verified the role of Au⋯Au and π-holeCN⋯Cl noncovalent bonds in the spectrum of noncovalent forces. [ABSTRACT FROM AUTHOR]

Published
2023
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26. X = Cl, Br) as Tectons in Crystal Engineering Involving Halogen Bonds

Author

Kashina, Maria V., Ivanov, Daniil M., and Kinzhalov, Mikhail A.

Subjects
isocyanides, palladium(II), crystal engineering, halogen bonding, platinum(II)
Abstract

The isocyanide complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd, X = Cl, Br, M = Pt, X = Br) form isomorphous crystal structures exhibiting the Cl/Br and Pd/Pt exchanges featuring 1D chains upon crystallisation. Crystal packing is supported by the C–X···X–C halogen bonds (HaBs), C–H···X–C hydrogen bonds (HB), X···M semicoordination, and C···C contacts between the C atoms of aryl isocyanide ligands. The results of DFT calculations and topological analysis indicate that all the above contact types belong to attractive noncovalent interactions. A projection of the electron localization function (ELF) and an inspection of the electron density (ED) and the electrostatic potential (ESP) reveal the amphiphilic nature of X atoms playing the role of HaB donors, HaB and HB acceptors, and a nucleophilic partner in X···M semicoordination.

Published
2021
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33. Front Cover: Metal‐(Acyclic Diaminocarbene) Complexes Demonstrate Nanomolar Antiproliferative Activity against Triple‐Negative Breast Cancer (Chem. Eur. J. 28/2024).

Author

Katkova, Svetlana A., Bunev, Alexander S., Gasanov, Rovshan E., Khochenkov, Dmitry A., Kulsha, Andrey V., Ivashkevich, Oleg A., Serebryanskaya, Tatiyana V., and Kinzhalov, Mikhail A.

Subjects
TRIPLE-negative breast cancer, ALUMINUM alloys, PALLADIUM compounds
Abstract

The article titled "Metal-(Acyclic Diaminocarbene) Complexes Demonstrate Nanomolar Antiproliferative Activity against Triple-Negative Breast Cancer" discusses the use of a palladium compound to target aggressive tumors while sparing normal cells and tissues. The authors draw inspiration from the protective figure of Pallas Athena, which symbolizes the original meaning of the word "palladium." The research article provides more detailed information on this topic and can be accessed using the provided DOI. [Extracted from the article]

Published
2024
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40. Water soluble palladium(ii) and platinum(ii) acyclic diaminocarbene complexes: solution behavior, DNA binding, and antiproliferative activity

Author

Serebryanskaya, Tatiyana V., primary, Kinzhalov, Mikhail A., additional, Bakulev, Vladimir, additional, Alekseev, Georgii, additional, Andreeva, Anastasiya, additional, Gushchin, Pavel V., additional, Protas, Aleksandra V., additional, Smirnov, Andrey S., additional, Panikorovskii, Taras L., additional, Lippmann, Petra, additional, Ott, Ingo, additional, Verbilo, Cyril M., additional, Zuraev, Alexander V., additional, Bunev, Alexander S., additional, Boyarskiy, Vadim P., additional, and Kasyanenko, Nina A., additional

Published
2020
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48. Modulation of luminescence properties for [cyclometalated]-PtII(isocyanide) complexes upon co-crystallisation with halosubstituted perfluorinated arenes.

Author

Katkova, Svetlana A., Luzyanin, Konstantin V., Novikov, Alexander S., and Kinzhalov, Mikhail A.

Subjects
LUMINESCENCE, AROMATIC compounds, COOPERATIVE societies, LUMINESCENCE spectroscopy
Abstract

Phosphorescent PtII-based cyclometalated complexes co-crystallise with bromo- and iodosubstituted perfluorinated arenes to give 1 : 1 adducts. X-FArenes in these co-crystals act as both σh and πh donors forming co-operative C–X⋯Cl–Pt XBs and πh⋯dz2[PtII] contacts. The solid-state photophysical study revealed up to a 2-fold luminescence quantum yield increase upon co-crystallisation due to the formation of these co-operative noncovalent interactions. [ABSTRACT FROM AUTHOR]

Published
2021
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49. The H2C(X)–X•••X– (X = Cl, Br) Halogen Bonding of Dihalomethanes

Author

Ivanov, Daniil M., Kinzhalov, Mikhail A., Novikov, Alexander S., Ananyev, Ivan V., Romanova, Anna A., Boyarskiy, Vadim P., Haukka, Matti, and Kukushkin, Vadim Yu.

Subjects
halogen bonding, dihalomethanes
Abstract

The dihalomethane–halide H2C(X)–X···X– (X = Cl, Br) halogen bonding was detected in a series of the cis-[PdX(CNCy){C(NHCy)═NHC6H2Me2NH2}]X•CH2X2 (X = Cl, Br) associates by single-crystal XRD followed by DFT calculations. Although ESP calculations demonstrated that the σ-hole of dichloromethane is the smallest among all halomethane solvents (the maximum electrostatic potential is only 2.6 kcal/mol), the theoretical DFT calculations followed by Bader’s QTAIM analysis (M06/DZP-DKH level of theory) confirmed the H2C(X)–X···X– halogen bond in both the solid-state and gas-phase optimized geometries. The estimated bonding energy in H2C(X)–X···X– is in the 1.9–2.8 kcal/mol range. peerReviewed

Published
2017

50. Dihalomethanes as Bent Bifunctional XB/XB‐Donating Building Blocks for Construction of Metal‐involving Halogen Bonded Hexagons.

Author

Kashina, Maria V., Kinzhalov, Mikhail A., Smirnov, Andrey S., Ivanov, Daniil M., Novikov, Alexander S., and Kukushkin, Vadim Yu.

Subjects
*HALOGENS, *HEXAGONS, *CONSTRUCTION, *PRECIOUS metals, *CHEMICAL adducts, *BROMINE
Abstract

The dihalomethanes CH2X2 (X=Cl, Br, I) were co‐crystallized with the isocyanide complexes trans‐[MXM2(CNC6H4‐4‐XC)2] (M=Pd, Pt; XM=Br, I; XC=F, Cl, Br) to give an extended series comprising 15 X‐ray structures of isostructural adducts featuring 1D metal‐involving hexagon‐like arrays. In these structures, CH2X2 behave as bent bifunctional XB/XB‐donating building blocks, whereas trans‐[MXM2(CNC6H4‐4‐XC)2] act as a linear XB/XB acceptors. Results of DFT calculations indicate that all XCH2–X⋅⋅⋅XM–M contacts are typical noncovalent interactions with estimated strengths in the range of 1.3–3.2 kcal mol−1. A CCDC search reveals that hexagon‐like arrays are rather common but previously overlooked structural motives for adducts of trans‐bis(halide) complexes and halomethanes. [ABSTRACT FROM AUTHOR]

Published
2019
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