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On the Extreme Oxidation States of Iridium
Authors:Prof. Pekka Pyykkö  Dr. Wen‐Hua Xu
Affiliation:1. Department of Chemistry, University of Helsinki, P.O.B. 55 (A.I. Virtasen aukio 1), FIN‐00014 Helsinki (Finland);2. Key Laboratory of Synthetic and Natural Functional Molecule, Chemistry of the Ministry of Education, College of Chemistry and Materials Science Department, Northwest University, 710127 Xi'an (China)
Abstract:
It has recently been suggested that the oxidation states of Ir run from the putative ?III in the synthesized solid Na3[Ir(CO)3] to the well‐documented +IX in the species IrO4+. Furthermore, [Ir(CO)3]3? was identified as an 18‐electron species. A closer DFT study now finds support for this picture: The orbitals spanned by the 6s,6p,5d orbitals of the iridium are all occupied. Although some have considerable ligand character, the deviations from 18 e leave the orbital symmetries unchanged. The isoelectronic systems from Os?IV to Au?I behave similarly, suggesting further possible species. To paraphrase Richard P. Feynmann “there is plenty of room at the bottom”.
Keywords:ab initio calculations  density functional calculations  iridium  IR spectroscopy  oxidation states
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