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

DAMIÁN E. BIKIEL; JOSE MARTIN RAMALLO LOPEZ; FÉLIX GREGORIO REQUEJO; OFELIA B. OÑA; MARTA B. FERRARO; JULIO C. FACELLI; FABIO DOCTOROVICH

POLYHEDRON

PERGAMON-ELSEVIER SCIENCE LTD

Año: 2011 vol. 30 p. 221 - 227

0277-5387

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 Å, 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.