Identification of an iridium-containing compound with a formal oxidation state of IX

Nature

Volumn 514, Issue 7253, 2014, Pages 475-477

  Wang, Guanjun ^a   Zhou, Mingfei ^a   Goettel, James T ^b   Schrobilgen, Gary J ^b   Su, Jing ^c   Li, Jun ^c   Schlöder, Tobias ^d   Riedel, Sebastian ^d,e  

^a FUDAN UNIVERSITY   (China)

^b MCMASTER UNIVERSITY   (Canada)

^c Tsinghua University   (China)

^d UNIVERSITY OF FREIBURG   (Germany)

^e FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CATION; IRIDIUM; IRIDIUM OXIDE; UNCLASSIFIED DRUG;

CHEMICAL COMPOUND; ELECTRON; EXPERIMENTAL STUDY; IDENTIFICATION METHOD; INFRARED IMAGERY; IRIDIUM; OXIDATION; QUANTUM MECHANICS; SPECTROSCOPY;

ARTICLE; CONTROLLED STUDY; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; ISOMER; ISOMERIZATION; OXIDATION; PRIORITY JOURNAL; QUANTUM CHEMISTRY; VAPORIZATION;

EID: 84920620104     PISSN: 00280836     EISSN: 14764687     Source Type: Journal    
DOI: 10.1038/nature13795     Document Type: Article

References (41)

1. Jørgensen, C. K. Oxidation Numbers and Oxidation States (Springer, 1969).
2. Riedel, S. & Kaupp, M. The highest oxidation states of the transition metal elements. Coord. Chem. Rev. 253, 606-624 (2009).
3. Riedel, S. in Comprehensive Inorganic Chemistry II (eds Reedijk, J. & Poeppelmeier, K.) 187-221 (Elsevier, 2013).
4. Schlöder, T. & Riedel, S. inComprehensive InorganicChemistry Vol.9(ed. Alvarez, S.) 227-243 (Elsevier, 2013).
5. Jørgensen, C. K. New understanding of unusual oxidation states in the transition groups. Naturwissenschaften 63, 292 (1976).
6. Pyykkö , P., Runeberg, N., Straka, M. & Dyall, K. G. Could uranium(XII) hexoxide,UO6 (Oh) exist? Chem. Phys. Lett. 328, 415-419 (2000).
7. Xiao, H., Hu, H.-S., Schwarz, W. H. E. & Li, J. Theoretical investigations of geometry, electronic structure and stability of UO6: octahedral uranium hexoxide and its isomers. J. Phys. Chem. A 114, 8837-8844 (2010).
8. Gerken, M. & Schrobilgen, G. J. Solution multi-NMR and Raman spectroscopic studies of thermodynamically unstable XeO4. The first 131Xe NMR study of a chemically bound xenon species. Inorg. Chem. 41, 198-204 (2002).
9. Gong, Y., Zhou, M., Kaupp, M. & Riedel, S. Formation and characterization of the iridium tetraoxide molecule with iridium in the oxidation state VIII. Angew. Chem. Int. Ed. 48, 7879-7883 (2009).
10. Himmel, D., Knapp, C., Patzschke, M. & Riedel, S. How far can we go? Quantumchemical investigations ofoxidationstate IX.ChemPhysChem11,865-869(2010).
11. Rother, P., Wagner, F. & Zahn, U. Chemical consequences of the 193Os(b-)193Ir decay in osmium compounds studied by the Mössbauer method. Radiochim. Acta 11, 203-210 (1969).
12. Koyanagi, G. K., Caraiman, D., Blagojevic, V. & Bohme, D. K. Gas-phase reactions of transition-metal ions with molecular oxygen: room-temperature kinetics and periodicities in reactivity. J. Phys. Chem. A 106, 4581-4590 (2002).
13. Wang, G. et al. Infrared photodissociation spectroscopy of mononuclear iron carbonyl anions. J. Phys. Chem. A 116, 2484-2489 (2012).
14. Duncan,M.A. Infrared spectroscopy to probe structureanddynamics inmetal ionmolecule complexes. Int. Rev. Phys. Chem. 22, 407-435 (2003).
15. Okumura, M., Yeh, L. I., Myers, J. D. & Lee, Y. T. Infrared spectra of the solvated hydronium ion: vibrational predissociation spectroscopy of mass-selected H3O1?(H2O)n?(H2)m. J. Phys. Chem. 94, 3416-3427 (1990).
16. Bieske, E. J. & Dopfer, O. High-resolution spectroscopy of cluster ions. Chem. Rev. 100, 3963-3998 (2000).
17. Robertson, W. H. & Johnson, M. A. Molecular aspects of halide ion hydration: the cluster approach. Annu. Rev. Phys. Chem. 54, 173-213 (2003).
18. Bach,R. D.,Ayala,P.Y. & Schlegel,H.B.Areassessment of thebonddissociation energies of peroxides. An ab initio study. J. Am. Chem. Soc.118, 12758-12765(1996).
19. Armentrout, P. B. & Li, F. X. Bond energy of IrO1: guided ion-beamand theoretical studies of the reaction of Ir1 (5F) withO2. J. Phys. Chem. A 117, 7754-7766 (2013).
20. Gong,Y.,Zhou,M. F. & Andrews,L.Spectroscopicandtheoretical studiesof transition metal oxides and dioxygen complexes. Chem. Rev. 109, 6765-6808 (2009).
21. Zhou, M. F., Citra, A., Liang, B. Y. & Andrews, L. Infrared spectra and density functional calculations for MO2, MO3, (O2)MO2, MO4, MO2 - (M5Re, Ru, Os) and ReO3 -, ReO4 - in solid neon and argon. J. Phys. Chem. A 104, 3457-3465 (2000).
22. Christe, K. O., Wilson, R. D. & Goldberg, I. B. Some observations on the reaction chemistry of dioxygenyl salts and on the blue and purple compounds believed to be ClF3O2. J. Fluor. Chem. 7, 543-549 (1976).
23. Frisch, M. J. et al. Gaussian09, revision A.1 (Gaussian, Inc., 2009).
24. Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38, 3098-3100 (1988).
25. Becke, A. D. Density functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648-5652 (1993).
26. Lee, C., Yang, W. & Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785-789 (1988).
27. Riedel, S., Straka, M. & Kaupp, M. Validation of density functional methods for computing structures and energies of mercury(IV) complexes. Phys. Chem. Chem. Phys. 6, 1122-1127 (2004).
28. Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 132, 154104 (2010).
29. Kendall, R. A., Dunning, T. H. & Harrison, R. J. Jr. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions. J. Chem. Phys. 96, 6796-6806 (1992).
30. Woon, D. E. & Dunning, T. H. Jr. Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon. J. Chem. Phys. 98, 1358-1371 (1993).
31. Peterson, K. A., Figgen, D., Dolg, M. & Stoll, H. Energy-consistent relativistic pseudopotentialsandcorrelation consistent basis sets for the4delements Y-Pd. J. Chem. Phys. 126, 124101 (2007).
32. Figgen, D., Peterson, K. A., Dolg, M. & Stoll, H. Energy-consistent pseudopotentials andcorrelation consistent basis sets for the 5d elements Hf-Pt. J. Chem. Phys. 130, 164108 (2009).
33. Turbomole Version 6.2, http://www.turbomole.com(TURBOMOLEGmbh, 2011).
34. Van Lenthe, E. & Baerends, E. J. Optimized Slater-type basis sets for the elements 1-118. J. Comput. Chem. 24, 1142-1156 (2003).
35. Van Lenthe, E., Baerends, E. J. & Snijders, J. G. Relativistic regular two-component Hamiltonians. J. Chem. Phys. 99, 4597-4610 (1993).
36. ADF v 2013.01, http://www.scm.com (SCM, 2013).
37. FonsecaGuerra, C., Snijders, J. G., Te Velde, G. & Baerends, E. J. Towardsan order-N DFT method. Theor. Chem. Acc. 99, 391-403 (1998).
38. te Velde, G. et al. Chemistry with ADF. J. Comput. Chem. 22, 931-967 (2001).
39. Stanton, J. F. et al. CFour 1.2 ed., http://www.cfour.de (2010).
40. Werner, H.-J. MOLPRO version 2008. 1, http://www.molpro.net (2008).
41. Aullón, G. & Alvarez, S. Oxidation states, atomic charges and orbital populations in transition metal complexes. Theor. Chem. Acc. 123, 67-73 (2009).