First heterobimetallic AgI–CoIII coordination compound with both bridging and terminal –NO2 coordination modes

Synthesis, characterization, structural and computational studies of (PPh3)2AgI– (μ-κ2O,O′:κN-NO2)–COIII(DMGH)2(κN-NO2)

Reza Kia, Shiva Batmanghelich, Paul R. Raithby

Research output: Contribution to journalArticle

Abstract

An unusual heterobimetallic bis(triphenylphosphane)(NO2)AgI–CoIII(dimethyl-glyoximate)(NO2) coordination compound with both bridging and terminal –NO2 (nitro) coordination modes has been isolated and characterized from the reaction of [CoCl(DMGH)2(PPh3)] (DMGH2 is dimethylglyoxime or N,N′-di-hydroxybutane-2,3-diimine) with excess AgNO2. In the title compound, namely bis(dimethylglyoximato-1κ2O,O′)(μ-nitro-1κN:2κ2O,O′)(nitro-1κN)bis(triphenyl-phosphane-2κP)cobalt(III)silver(I), [AgCo(C4H7N2O2)2(NO2)2(C18H15P)2], one of the ambidentate –NO2 ligands, in a bridging mode, chelates the AgI atom in an isobidentate κ2O,O′-manner and its N atom is coordinated to the CoIII atom. The other –NO2 ligand is terminally κN-coordinated to the CoIII atom. The structure has been fully characterized by X-ray crystallography and spectroscopic methods. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) have been used to study the ground-state electronic structure and elucidate the origin of the electronic transitions, respectively.

Original languageEnglish
Pages (from-to)882-888
Number of pages7
JournalActa Crystallographica Section C: Structural Chemistry
Volume74
Issue number8
DOIs
Publication statusPublished - 1 Aug 2018

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Carbon Monoxide
Atoms
phosphine
synthesis
Density functional theory
atoms
Ligands
density functional theory
Butanols
ligands
X ray crystallography
Cobalt
Silver
chelates
Ground state
crystallography
Electronic structure
cobalt
silver
electronic structure

Keywords

  • Computational chemistry
  • Crystal structure
  • Dimethylglyoxime
  • Heterobimetallic coordination compound
  • Linkage isomerism
  • TD-DFT

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

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title = "First heterobimetallic AgI–CoIII coordination compound with both bridging and terminal –NO2 coordination modes: Synthesis, characterization, structural and computational studies of (PPh3)2AgI– (μ-κ2O,O′:κN-NO2)–COIII(DMGH)2(κN-NO2)",
abstract = "An unusual heterobimetallic bis(triphenylphosphane)(NO2)AgI–CoIII(dimethyl-glyoximate)(NO2) coordination compound with both bridging and terminal –NO2 (nitro) coordination modes has been isolated and characterized from the reaction of [CoCl(DMGH)2(PPh3)] (DMGH2 is dimethylglyoxime or N,N′-di-hydroxybutane-2,3-diimine) with excess AgNO2. In the title compound, namely bis(dimethylglyoximato-1κ2O,O′)(μ-nitro-1κN:2κ2O,O′)(nitro-1κN)bis(triphenyl-phosphane-2κP)cobalt(III)silver(I), [AgCo(C4H7N2O2)2(NO2)2(C18H15P)2], one of the ambidentate –NO2 ligands, in a bridging mode, chelates the AgI atom in an isobidentate κ2O,O′-manner and its N atom is coordinated to the CoIII atom. The other –NO2 ligand is terminally κN-coordinated to the CoIII atom. The structure has been fully characterized by X-ray crystallography and spectroscopic methods. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) have been used to study the ground-state electronic structure and elucidate the origin of the electronic transitions, respectively.",
keywords = "Computational chemistry, Crystal structure, Dimethylglyoxime, Heterobimetallic coordination compound, Linkage isomerism, TD-DFT",
author = "Reza Kia and Shiva Batmanghelich and Raithby, {Paul R.}",
year = "2018",
month = "8",
day = "1",
doi = "10.1107/S2053229618009257",
language = "English",
volume = "74",
pages = "882--888",
journal = "Acta Crystallographica Section C: Structural Chemistry",
issn = "2053-2296",
publisher = "International Union of Crystallography",
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TY - JOUR

T1 - First heterobimetallic AgI–CoIII coordination compound with both bridging and terminal –NO2 coordination modes

T2 - Synthesis, characterization, structural and computational studies of (PPh3)2AgI– (μ-κ2O,O′:κN-NO2)–COIII(DMGH)2(κN-NO2)

AU - Kia, Reza

AU - Batmanghelich, Shiva

AU - Raithby, Paul R.

PY - 2018/8/1

Y1 - 2018/8/1

N2 - An unusual heterobimetallic bis(triphenylphosphane)(NO2)AgI–CoIII(dimethyl-glyoximate)(NO2) coordination compound with both bridging and terminal –NO2 (nitro) coordination modes has been isolated and characterized from the reaction of [CoCl(DMGH)2(PPh3)] (DMGH2 is dimethylglyoxime or N,N′-di-hydroxybutane-2,3-diimine) with excess AgNO2. In the title compound, namely bis(dimethylglyoximato-1κ2O,O′)(μ-nitro-1κN:2κ2O,O′)(nitro-1κN)bis(triphenyl-phosphane-2κP)cobalt(III)silver(I), [AgCo(C4H7N2O2)2(NO2)2(C18H15P)2], one of the ambidentate –NO2 ligands, in a bridging mode, chelates the AgI atom in an isobidentate κ2O,O′-manner and its N atom is coordinated to the CoIII atom. The other –NO2 ligand is terminally κN-coordinated to the CoIII atom. The structure has been fully characterized by X-ray crystallography and spectroscopic methods. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) have been used to study the ground-state electronic structure and elucidate the origin of the electronic transitions, respectively.

AB - An unusual heterobimetallic bis(triphenylphosphane)(NO2)AgI–CoIII(dimethyl-glyoximate)(NO2) coordination compound with both bridging and terminal –NO2 (nitro) coordination modes has been isolated and characterized from the reaction of [CoCl(DMGH)2(PPh3)] (DMGH2 is dimethylglyoxime or N,N′-di-hydroxybutane-2,3-diimine) with excess AgNO2. In the title compound, namely bis(dimethylglyoximato-1κ2O,O′)(μ-nitro-1κN:2κ2O,O′)(nitro-1κN)bis(triphenyl-phosphane-2κP)cobalt(III)silver(I), [AgCo(C4H7N2O2)2(NO2)2(C18H15P)2], one of the ambidentate –NO2 ligands, in a bridging mode, chelates the AgI atom in an isobidentate κ2O,O′-manner and its N atom is coordinated to the CoIII atom. The other –NO2 ligand is terminally κN-coordinated to the CoIII atom. The structure has been fully characterized by X-ray crystallography and spectroscopic methods. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) have been used to study the ground-state electronic structure and elucidate the origin of the electronic transitions, respectively.

KW - Computational chemistry

KW - Crystal structure

KW - Dimethylglyoxime

KW - Heterobimetallic coordination compound

KW - Linkage isomerism

KW - TD-DFT

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U2 - 10.1107/S2053229618009257

DO - 10.1107/S2053229618009257

M3 - Article

VL - 74

SP - 882

EP - 888

JO - Acta Crystallographica Section C: Structural Chemistry

JF - Acta Crystallographica Section C: Structural Chemistry

SN - 2053-2296

IS - 8

ER -