The intrinsic stability of the noble gas-coordinated transition-metal complex ions.
Density-functional-theory and high-level ab initio calculations have been performed on the [AuXe4]2+ ion and some other hypothetical xenon-, krypton-, and argon-coordinated transition-metal complex cations in the gas phase. Geometry optimization at the QCISD(T) level using a (6s7p4d2f1g) basis set for Au and a (4s4p2d1f) set for Xe predicted Au-Xe bond lengths in good agreement with the AuXe4(2+)(Sb2F11-)2 crystal structure. The ligand-binding energies of the [AuXe4]2+, [AuXe4]3+, and [PtXe4]2+ ions were predicted to be 229, 565, and 233 kcal/mol, respectively, at the CCSD(T) level. It is found that higher-level correlation effects are important to obtain accurate geometry parameters. The calculated results also indicated that various trivalent, tetravalent, and hexavalent transition-metal complexes of xenon or krypton might also be intrinsically stable.
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Contribution from the Department of Chemistry, National Chung Cheng University, Chia-Yi, Taiwan 621. chewph@ccunix.ccu.edu.tw
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D004355:Drug Stability; D008670:Metals / Q000737:chemistry*; D005741:Noble Gases / Q000737:chemistry*
D008670:Metals; D005741:Noble Gases