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: | , , , , , , |
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| Formato: | JOUR |
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_02775387_v30_n2_p221_Bikiel |
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| Sumario: | 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. |
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