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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Main Authors:	José Elguero, Ibon Alkorta
Format:	Article
Language:	English
Published:	MDPI AG 2020-11-01
Series:	Molecules
Subjects:	X-ray pyrazolate coinage metals metallacycles M06-2x
Online Access:	https://www.mdpi.com/1420-3049/25/21/5108

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spelling	doaj-8095f66765844811bdd1a17ad8f006742020-11-25T04:04:10ZengMDPI AGMolecules1420-30492020-11-01255108510810.3390/molecules25215108A Computational Study of Metallacycles Formed by Pyrazolate Ligands and the Coinage Metals M = Cu(I), Ag(I) and Au(I): (pzM)<i><sub>n</sub></i> for <i>n</i> = 2, 3, 4, 5 and 6. Comparison with Structures Reported in the Cambridge Crystallographic Data Center (CCDC)José Elguero0Ibon Alkorta1Instituto de Química Médica (IQM-CSIC), Juan de la Cierva, 3, E-28006 Madrid, SpainInstituto de Química Médica (IQM-CSIC), Juan de la Cierva, 3, E-28006 Madrid, SpainThe 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.https://www.mdpi.com/1420-3049/25/21/5108X-raypyrazolatecoinage metalsmetallacyclesM06-2x
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	José Elguero Ibon Alkorta
spellingShingle	José Elguero Ibon Alkorta A Computational Study of Metallacycles Formed by Pyrazolate Ligands and the Coinage Metals M = Cu(I), Ag(I) and Au(I): (pzM)<i><sub>n</sub></i> for <i>n</i> = 2, 3, 4, 5 and 6. Comparison with Structures Reported in the Cambridge Crystallographic Data Center (CCDC) Molecules X-ray pyrazolate coinage metals metallacycles M06-2x
author_facet	José Elguero Ibon Alkorta
author_sort	José Elguero
title	A Computational Study of Metallacycles Formed by Pyrazolate Ligands and the Coinage Metals M = Cu(I), Ag(I) and Au(I): (pzM)<i><sub>n</sub></i> for <i>n</i> = 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)<i><sub>n</sub></i> for <i>n</i> = 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)<i><sub>n</sub></i> for <i>n</i> = 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)<i><sub>n</sub></i> for <i>n</i> = 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)<i><sub>n</sub></i> for <i>n</i> = 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)<i><sub>n</sub></i> for <i>n</i> = 2, 3, 4, 5 and 6. comparison with structures reported in the cambridge crystallographic data center (ccdc)
publisher	MDPI AG
series	Molecules
issn	1420-3049
publishDate	2020-11-01
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.
topic	X-ray pyrazolate coinage metals metallacycles M06-2x
url	https://www.mdpi.com/1420-3049/25/21/5108
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A Computational Study of Metallacycles Formed by Pyrazolate Ligands and the Coinage Metals M = Cu(I), Ag(I) and Au(I): (pzM)<i><sub>n</sub></i> for <i>n</i> = 2, 3, 4, 5 and 6. Comparison with Structures Reported in the Cambridge Crystallographic Data Center (CCDC)

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