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)

• Published in: Molecules (Basel, Switzerland) Vol. 25; no. 21; p. 5108
• Main Authors: Elguero, José, Alkorta, Ibon
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 03.11.2020; MDPI
• 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; coinage metals; pyrazolate; M06-2x; X-ray; metallacycles
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules25215108

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.