A Computational Study of Metallacycles Formed by Pyrazolate Ligands and the Coinage Metals M = Cu(I), Ag(I) and Au(I): (pzM) n for n = 2, 3, 4, 5 and 6. Comparison with Structures Reported in the Cambridge Crystallographic Data Center (CCDC)

The structures reported in the Cambridge Structural Database (CSD) for neutral metallacycles formed by coinage metals in their valence (I) (cations) and pyrazolate anions were examined. Depending on the metal, dimers and trimers are the most common but some larger rings have also been reported, alth...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2020-11, Vol.25 (21), p.5108
Main Authors: Elguero, José, Alkorta, Ibon
Format: Article
Language:English
Subjects:
Anions
Cations
coinage metals
Computer applications
Coordination Complexes - chemistry
Copper
Crystallography
Data centers
Databases, Chemical
Gold
Gold - chemistry
Ligands
M06-2x
metallacycles
Metals
Models, Molecular
Organometallic compounds
pyrazolate
Pyrazoles - chemistry
Silver
Silver - chemistry
Stability analysis
X-ray
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Summary:The structures reported in the Cambridge Structural Database (CSD) for neutral metallacycles formed by coinage metals in their valence (I) (cations) and pyrazolate anions were examined. Depending on the metal, dimers and trimers are the most common but some larger rings have also been reported, although some of the larger structures are not devoid of ambiguity. M06-2x calculations were carried out on simplified structures (without C-substituents on the pyrazolate rings) in order to facilitate a comparison with the reported X-ray structures (geometries and energies). The problems of stability of the different ring sizes were also analyzed.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules25215108