Four-Center Nodes: Supramolecular Synthons Based on Cyclic Halogen Bonding

Research output

2 Citations (Scopus)

Abstract

The isocyanide trans-[PdBr2(CNC6H4-4-X′)2] (X′=Br, I) and nitrile trans-[PtX2(NCC6H4-4-X′)2] (X/X′=Cl/Cl, Cl/Br, Br/Cl, Br/Br) complexes exhibit similar structural motif in the solid state, which is determined by hitherto unreported four-center nodes formed by cyclic halogen bonding. Each node is built up by four Type II C−X′⋅⋅⋅X−M halogen-bonding contacts and include one Type I M−X⋅⋅⋅X−M interaction, thus giving the rhombic-like structure. These nodes serve as supramolecular synthons to form 2D layers or double chains of molecules linked by a halogen bond. Results of DFT calculations indicate that all contacts within the nodes are typical noncovalent interactions with the estimated strengths in the range 0.6–2.9 kcal mol−1.

Original languageEnglish
JournalChemistry - A European Journal
DOIs
Publication statusAccepted/In press - 2019

Fingerprint

Halogens
Discrete Fourier transforms
Nitriles
Cyanides
Molecules

Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Organic Chemistry

Cite this

@article{2b97da354af642b691d39732207b6e43,
title = "Four-Center Nodes: Supramolecular Synthons Based on Cyclic Halogen Bonding",
abstract = "The isocyanide trans-[PdBr2(CNC6H4-4-X′)2] (X′=Br, I) and nitrile trans-[PtX2(NCC6H4-4-X′)2] (X/X′=Cl/Cl, Cl/Br, Br/Cl, Br/Br) complexes exhibit similar structural motif in the solid state, which is determined by hitherto unreported four-center nodes formed by cyclic halogen bonding. Each node is built up by four Type II C−X′⋅⋅⋅X−M halogen-bonding contacts and include one Type I M−X⋅⋅⋅X−M interaction, thus giving the rhombic-like structure. These nodes serve as supramolecular synthons to form 2D layers or double chains of molecules linked by a halogen bond. Results of DFT calculations indicate that all contacts within the nodes are typical noncovalent interactions with the estimated strengths in the range 0.6–2.9 kcal mol−1.",
keywords = "crystal engineering, four-center nodes, halogen bonding, noncovalent interactions, supramolecular synthons",
author = "Kryukova, {Mariya A.} and Ivanov, {Daniil M.} and Kinzhalov, {Mikhail A.} and Novikov, {Alexander S.} and Smirnov, {Andrey S.} and Bokach, {Nadezhda A.} and {Yu. Kukushkin}, Vadim",
year = "2019",
doi = "10.1002/chem.201902264",
language = "English",
journal = "Chemistry - A European Journal",
issn = "0947-6539",
publisher = "Wiley-Blackwell",

}

TY - JOUR

T1 - Four-Center Nodes: Supramolecular Synthons Based on Cyclic Halogen Bonding

AU - Kryukova, Mariya A.

AU - Ivanov, Daniil M.

AU - Kinzhalov, Mikhail A.

AU - Novikov, Alexander S.

AU - Smirnov, Andrey S.

AU - Bokach, Nadezhda A.

AU - Yu. Kukushkin, Vadim

PY - 2019

Y1 - 2019

N2 - The isocyanide trans-[PdBr2(CNC6H4-4-X′)2] (X′=Br, I) and nitrile trans-[PtX2(NCC6H4-4-X′)2] (X/X′=Cl/Cl, Cl/Br, Br/Cl, Br/Br) complexes exhibit similar structural motif in the solid state, which is determined by hitherto unreported four-center nodes formed by cyclic halogen bonding. Each node is built up by four Type II C−X′⋅⋅⋅X−M halogen-bonding contacts and include one Type I M−X⋅⋅⋅X−M interaction, thus giving the rhombic-like structure. These nodes serve as supramolecular synthons to form 2D layers or double chains of molecules linked by a halogen bond. Results of DFT calculations indicate that all contacts within the nodes are typical noncovalent interactions with the estimated strengths in the range 0.6–2.9 kcal mol−1.

AB - The isocyanide trans-[PdBr2(CNC6H4-4-X′)2] (X′=Br, I) and nitrile trans-[PtX2(NCC6H4-4-X′)2] (X/X′=Cl/Cl, Cl/Br, Br/Cl, Br/Br) complexes exhibit similar structural motif in the solid state, which is determined by hitherto unreported four-center nodes formed by cyclic halogen bonding. Each node is built up by four Type II C−X′⋅⋅⋅X−M halogen-bonding contacts and include one Type I M−X⋅⋅⋅X−M interaction, thus giving the rhombic-like structure. These nodes serve as supramolecular synthons to form 2D layers or double chains of molecules linked by a halogen bond. Results of DFT calculations indicate that all contacts within the nodes are typical noncovalent interactions with the estimated strengths in the range 0.6–2.9 kcal mol−1.

KW - crystal engineering

KW - four-center nodes

KW - halogen bonding

KW - noncovalent interactions

KW - supramolecular synthons

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U2 - 10.1002/chem.201902264

DO - 10.1002/chem.201902264

M3 - Article

AN - SCOPUS:85071625872

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

SN - 0947-6539

ER -