The Intrinsic Stability of the Noble Gas-Coordinated Transition-Metal Complex Ions

• Published in: Journal of the American Chemical Society Vol. 123; no. 10; pp. 2340 - 2343
• Main Authors: Hu, Wei-Ping, Huang, Chun-Huei
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 14-03-2001
• Subjects: Drug Stability; Metals - chemistry; Noble Gases - chemistry
• ISSN: 0002-7863; 1520-5126
• DOI: 10.1021/ja0033842

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.