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 language | English |
|---|---|
| Pages (from-to) | 882-888 |
| Number of pages | 7 |
| Journal | Acta Crystallographica Section C: Structural Chemistry |
| Volume | 74 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 1 Aug 2018 |
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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
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). / Kia, Reza; Batmanghelich, Shiva; Raithby, Paul R.
In: Acta Crystallographica Section C: Structural Chemistry, Vol. 74, No. 8, 01.08.2018, p. 882-888.Research output: Contribution to journal › Article
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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
UR - http://www.scopus.com/inward/record.url?scp=85051283669&partnerID=8YFLogxK
U2 - 10.1107/S2053229618009257
DO - 10.1107/S2053229618009257
M3 - Article
AN - SCOPUS:85051283669
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 -