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...

Descripción completa

Detalles Bibliográficos
Autores principales: Elguero, José, Alkorta, Ibon
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7663606/
https://www.ncbi.nlm.nih.gov/pubmed/33153197
http://dx.doi.org/10.3390/molecules25215108
_version_ 1783609666119401472
author Elguero, José
Alkorta, Ibon
author_facet Elguero, José
Alkorta, Ibon
author_sort Elguero, José
collection PubMed
description 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.
format Online
Article
Text
id pubmed-7663606
institution National Center for Biotechnology Information
language English
publishDate 2020
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-76636062020-11-14 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) Elguero, José Alkorta, Ibon Molecules Article 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. MDPI 2020-11-03 /pmc/articles/PMC7663606/ /pubmed/33153197 http://dx.doi.org/10.3390/molecules25215108 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Elguero, José
Alkorta, Ibon
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)
title 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)
title_full 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)
title_fullStr 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)
title_full_unstemmed 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)
title_short 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)
title_sort 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)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7663606/
https://www.ncbi.nlm.nih.gov/pubmed/33153197
http://dx.doi.org/10.3390/molecules25215108
work_keys_str_mv AT elguerojose acomputationalstudyofmetallacyclesformedbypyrazolateligandsandthecoinagemetalsmcuiagiandauipzmnforn2345and6comparisonwithstructuresreportedinthecambridgecrystallographicdatacenterccdc
AT alkortaibon acomputationalstudyofmetallacyclesformedbypyrazolateligandsandthecoinagemetalsmcuiagiandauipzmnforn2345and6comparisonwithstructuresreportedinthecambridgecrystallographicdatacenterccdc
AT elguerojose computationalstudyofmetallacyclesformedbypyrazolateligandsandthecoinagemetalsmcuiagiandauipzmnforn2345and6comparisonwithstructuresreportedinthecambridgecrystallographicdatacenterccdc
AT alkortaibon computationalstudyofmetallacyclesformedbypyrazolateligandsandthecoinagemetalsmcuiagiandauipzmnforn2345and6comparisonwithstructuresreportedinthecambridgecrystallographicdatacenterccdc

Ejemplares similares