title: Computational study of Xe(OH)4, XeO(OH)3(-), and XeO2(OH)2(2-).
abstract: Because of the vast applicability of noble gases, a more detailed understanding of their chemical properties is necessary. Recently, Brock et al. successfully synthesized XeO(2) and demonstrated that it has an extended structure in which Xe(IV) is oxygen-bridged to four neighboring oxygen atoms using Raman and (16/18)O isotopic enrichment studies. On the basis of valence shell electron pair repulsion, XeO(2) belongs to the AX(4)E(2) arrangement and assumes a local square-planar XeO(4) geometry. In contrast, Xe(VIII) assumes a tetrahedral geometry when bound to four oxygen atoms. A theoretical comparison of the four-oxygen-bound Xe(IV) and Xe(VIII) species, based primarily on the density functional theory functional TPSS1KCIS, is presented herein. The properties of XeO(n)(OH)(4-n)(n-) species, where n is equal to 0, 1, or 2, were evaluated on this basis, and these results are compared with those of the well-known species XeO(4).
authors.affiliation: School of Applied Chemistry, Chung Shan Medical University, 402 Taichung, Taiwan, Republic of China. chlai125@csmu.edu.tw
authors.forename: Chin-Hung
authors.initials: CH
authors.lastname: Lai
mesh_terms: D017665:Hydroxyl Radical / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory; D014978:Xenon / Q000737:chemistry*
chemical_list: D017665:Hydroxyl Radical; D014978:Xenon; D010100:Oxygen