| 92618-16-1

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物
• CAS: 92618-16-1
• 化学式: O₂U
• 分子量: 272.029
• InChiKey: WYICGPHECJFCBA-ISOLYIDJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.24
• 重原子数：
  3.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  uranyl perchlorate hydrate 、 氧-17原子 在 HClO₄ 作用下， 以 further solvent(s) 为溶剂， 生成
  参考文献：
  名称：

  Multinuclear NMR, Raman, EXAFS, and X-ray diffraction studies of uranyl carbonate complexes in near-neutral aqueous solution. X-ray structure of [C(NH2)3]6[(UO2)3(CO3)6].cntdot.6.5H2O

  摘要：

  C-13 and O-17 NMR and Raman spectroscopies were used to monitor the fractions of UO2(CO3)(3)(4-) (1) and (UO2)(3)(CO3)(6)(6-) (2) in aqueous carbonate solutions as a function of pH, ionic strength, carbonate concentration, uranium concentration, and temperature. The multinuclear NMR and Raman data are consistent with the formation of (UO2)(3)(CO3)(6)(6-). The pH dependence of the C-13 NMR spectra was used to determine the equilibrium constant for the reaction 3UO(2)(CO3)(3)(4-) + 3H(+) reversible arrow (UO2)(3)(CO3)(6)(6-) + 3HCO(3)(-), log K = 18.1(+/- 0.5) at I-m = 2.5 m and 25 degrees C, and corresponds to log beta(36) = 55.6(+/- 0.5) for the reaction 3UO(2)(2+) + 6CO(3)(2-) reversible arrow (UO2)(3)(CO3)(6)(6-) under the same conditions. Raman spectra showed the uranyl nu(1) stretching band at 831.6 cm(-1) for monomeric 1 and at 812.5 cm(-1) for trimeric (UO2)(3)(CO3)(6)(6-) (2). EXAFS data from solid [C(NH2)(3)](6)[(UO2)(3)(CO3)(6)] and a solution of (UO2)(3)(CO3)(6)(6-) suggest that the same uranium species is present in both the solid and solution states. Fourier transforms of the EXAFS spectra of both solid and solution samples revealed five well-resolved peaks corresponding to nearly identical near-neighbor distances for solid and solution- samples of 2. Fitting of these peaks yields U-O(uranyl) = 1.79, U-O(carbonate) = 2.45, U- -C = 2.90, U- -O(terminal carbonate) = 4.16, and U- -U = 4.91 Angstrom for the solid and similar distances for the solution sample. A peak at 4.75 Angstrom in both Fourier transforms (uncorrected for phase shift) corresponds to a U- -U interaction at 4.91 Angstrom, a conclusion which is supported by the absence of this peak in the Fourier transform of the crystalline monomeric K-4[UO2(CO3)(3)] Multiple scattering along the uranyl vector is believed to play a significant role in the EXAFS of all three systems. The EXAFS data are consistent with the trimeric uranyl carbonate species indicated by NMR spectroscopy. Single crystals of [C(NH2)(3)](6)[(UO2)(3)(CO3)(6)]. 6.5H(2)O were obtained from a solution that contained stoichiometric amounts of uranyl nitrate and guanidinium carbonate and an excess of guanidinium nitrate at pH 6.5 under a CO2 atmosphere. The solid state molecular structure of [C(NH2)(3)](6)[(UO2)(3)(CO3)6]. 6.5H(2)O contains a planar D-3h trimetallic (UO2)(3)(CO3)(6)(6-) anion, the structure that Aberg and co-workers originally proposed for the trimeric solution species. The trimetallic anion contains three uranium atoms and all six carbonate ligands in the molecular plane with three uranyl oxygen atoms above and three below the plane. Uranyl U=O distances average 1.78(1) Angstrom, while U-O distances to the carbonate oxygen atoms average 2.41(1) Angstrom for terminal and 2.48(1) Angstrom for bridging ligands. Particularly significant is the average nonbonding U- -U distance of 4.97 Angstrom which compares favorably to the 4.91 Angstrom distance seen in the EXAFS analysis. The molecule crystallizes in the triclinic space group P ($) over bar 1, with a = 6.941(2) Angstrom, b = 14.488(2) Angstrom, c = 22.374(2) Angstrom, alpha = 95.63(2)degrees, beta = 98.47(2)degrees, gamma = 101.88(2)degrees, R = 0.0555, R(w), = 0.0607, V = 2158.5 Angstrom(3),d(cal), = 2.551 g cm(-3), and Z = 2.

  DOI：

  10.1021/ic00123a013

文献信息

• Oxygen Isotope Shifts in¹⁷O NMR Spectra of the Uranyl Ion
  作者：Woo-Sik Jung、Yasuhisa Ikeda、Hiroshi Tomiyasu、Hiroshi Fukutomi

  DOI：10.1246/bcsj.57.2317

  日期：1984.8

  The 17O NMR spectrum of uranyl oxygens enriched with 17O gave three peaks. These peaks are assigned to the signals of three isotopomers, [16O=U=17O]2+, [17O=U=17O]2+, and [18O=U=17O]2+. Chemical shifts for the signals of [17O=U=17O]2+ and [18O=U=17O]2+ were −0.054±0.002 and −0.108±0.002 ppm relative to [16O=U=17O]2+, respectively.

  富含 17O 的铀酰氧的 17O NMR 谱给出三个峰。这些峰归属于三种同位素的信号，[16O=U=17O]2+、[17O=U=17O]2+ 和 [18O=U=17O]2+。[17O=U=17O]2+ 和 [18O=U=17O]2+ 信号的化学位移相对于 [16O=U=17O]2+ 分别为 -0.054±0.002 和 -0.108±0.002 ppm。