School of Applied Chemistry, Chung Shan Medical University, 402 Taichung, Taiwan, Republic of China.
J Phys Chem A. 2012 Oct 25;116(42):10397-402. doi: 10.1021/jp304434f. Epub 2012 Oct 2.
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).
由于稀有气体的广泛适用性，有必要更详细地了解它们的化学性质。最近，Brock 等人成功合成了 XeO(2)，并通过拉曼和 (16/18)O 同位素富集研究证明，它具有扩展结构，其中 Xe(IV) 通过氧桥与四个相邻的氧原子相连。根据价层电子对互斥理论，XeO(2) 属于 AX(4)E(2) 排列，假设局部平面正方形 XeO(4) 几何形状。相比之下，当与四个氧原子结合时，Xe(VIII) 呈四面体几何形状。本文主要基于密度泛函理论 TPSS1KCIS，对四个氧结合的 Xe(IV) 和 Xe(VIII) 物种进行了理论比较。在此基础上评估了 XeO(n)(OH)(4-n)(n-) 物种（其中 n 等于 0、1 或 2）的性质，并将这些结果与知名物种 XeO(4) 的结果进行了比较。
