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

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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, D.E., Ramallo-López, J.M., Requejo, F.G., Oña, O.B., Ferraro, M.B., Facelli, J.C., Doctorovich, F.
Formato: JOUR
Materias:
1D
EXAFS
Iridium
Linear chains
Metal-metal bonds
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_02775387_v30_n2_p221_Bikiel
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_02775387_v30_n2_p221_Bikiel2023-10-03T15:16:10Z Formation of one dimensional linear chains by Ir-Ir bonds in cis-dicarbonyldichloroiridate (I) Bikiel, D.E. Ramallo-López, J.M. Requejo, F.G. Oña, O.B. Ferraro, M.B. Facelli, J.C. Doctorovich, F. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, D.E.
Ramallo-López, J.M.
Requejo, F.G.
Oña, O.B.
Ferraro, M.B.
Facelli, J.C.
Doctorovich, F.
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.
format JOUR
author Bikiel, D.E.
Ramallo-López, J.M.
Requejo, F.G.
Oña, O.B.
Ferraro, M.B.
Facelli, J.C.
Doctorovich, F.
author_facet Bikiel, D.E.
Ramallo-López, J.M.
Requejo, F.G.
Oña, O.B.
Ferraro, M.B.
Facelli, J.C.
Doctorovich, F.
author_sort Bikiel, D.E.
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)
url http://hdl.handle.net/20.500.12110/paper_02775387_v30_n2_p221_Bikiel
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