Formation of one dimensional linear chains by Ir-Ir bonds in cis-dicarbonyldichloroiridate (I)

The particular electronic properties of K[IrCl2(CO) 2]H2O are related to its supramolecular structure. Despite the lack of a single-crystal X-ray structure, by means of a variety of powerful experimental and theoretical techniques such as IR, NMR, ESI-MS, EXAFS, DFT calculations and MGAC/CPMD predic...

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Autores principales: Bikiel, Damian Ezequiel, Oña, Ofelia Beatriz, Ferraro, Marta Beatriz, Facelli, Julio César, Doctorovich, Fabio Ariel
Publicado: 2011
Materias:
1D
EXAFS
Iridium
Linear chains
Metal-metal bonds
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02775387_v30_n2_p221_Bikiel
http://hdl.handle.net/20.500.12110/paper_02775387_v30_n2_p221_Bikiel
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_02775387_v30_n2_p221_Bikiel
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spelling paper:paper_02775387_v30_n2_p221_Bikiel2023-06-08T15:26:05Z Formation of one dimensional linear chains by Ir-Ir bonds in cis-dicarbonyldichloroiridate (I) Bikiel, Damian Ezequiel Oña, Ofelia Beatriz Ferraro, Marta Beatriz Facelli, Julio César Doctorovich, Fabio Ariel 1D EXAFS Iridium Linear chains Metal-metal bonds The particular electronic properties of K[IrCl2(CO) 2]H2O are related to its supramolecular structure. Despite the lack of a single-crystal X-ray structure, by means of a variety of powerful experimental and theoretical techniques such as IR, NMR, ESI-MS, EXAFS, DFT calculations and MGAC/CPMD predictions, we obtained geometrical parameters showing the formation of one dimensional linear chains of Ir-Ir with at least 12 Ir atoms. The Ir-Ir distance is 2.82 ± 0.01 , which is short enough to assume a metal-metal bond. Restricted optimization of smaller oligomers shows a twist angle of about 51°, suggesting that the monomers are placed parallel to one another in a helical arrangement that make a 360° turn after 8 units. © 2010 Published by Elsevier Ltd. Fil:Bikiel, D.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Oña, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Doctorovich, F. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2011 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02775387_v30_n2_p221_Bikiel http://hdl.handle.net/20.500.12110/paper_02775387_v30_n2_p221_Bikiel
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic 1D
EXAFS
Iridium
Linear chains
Metal-metal bonds
spellingShingle 1D
EXAFS
Iridium
Linear chains
Metal-metal bonds
Bikiel, Damian Ezequiel
Oña, Ofelia Beatriz
Ferraro, Marta Beatriz
Facelli, Julio César
Doctorovich, Fabio Ariel
Formation of one dimensional linear chains by Ir-Ir bonds in cis-dicarbonyldichloroiridate (I)
topic_facet 1D
EXAFS
Iridium
Linear chains
Metal-metal bonds
description The particular electronic properties of K[IrCl2(CO) 2]H2O are related to its supramolecular structure. Despite the lack of a single-crystal X-ray structure, by means of a variety of powerful experimental and theoretical techniques such as IR, NMR, ESI-MS, EXAFS, DFT calculations and MGAC/CPMD predictions, we obtained geometrical parameters showing the formation of one dimensional linear chains of Ir-Ir with at least 12 Ir atoms. The Ir-Ir distance is 2.82 ± 0.01 , which is short enough to assume a metal-metal bond. Restricted optimization of smaller oligomers shows a twist angle of about 51°, suggesting that the monomers are placed parallel to one another in a helical arrangement that make a 360° turn after 8 units. © 2010 Published by Elsevier Ltd.
author Bikiel, Damian Ezequiel
Oña, Ofelia Beatriz
Ferraro, Marta Beatriz
Facelli, Julio César
Doctorovich, Fabio Ariel
author_facet Bikiel, Damian Ezequiel
Oña, Ofelia Beatriz
Ferraro, Marta Beatriz
Facelli, Julio César
Doctorovich, Fabio Ariel
author_sort Bikiel, Damian Ezequiel
title Formation of one dimensional linear chains by Ir-Ir bonds in cis-dicarbonyldichloroiridate (I)
title_short Formation of one dimensional linear chains by Ir-Ir bonds in cis-dicarbonyldichloroiridate (I)
title_full Formation of one dimensional linear chains by Ir-Ir bonds in cis-dicarbonyldichloroiridate (I)
title_fullStr Formation of one dimensional linear chains by Ir-Ir bonds in cis-dicarbonyldichloroiridate (I)
title_full_unstemmed Formation of one dimensional linear chains by Ir-Ir bonds in cis-dicarbonyldichloroiridate (I)
title_sort formation of one dimensional linear chains by ir-ir bonds in cis-dicarbonyldichloroiridate (i)
publishDate 2011
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02775387_v30_n2_p221_Bikiel
http://hdl.handle.net/20.500.12110/paper_02775387_v30_n2_p221_Bikiel
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