氧化锆 | 53801-45-9

• 物质功能分类: 无机化工 - 氧化物和过氧化物 - 金属氧化物
• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 过渡金属有机体
• 中文名称: 氧化锆
• 中文别名: 二氧化锆
• 英文名称: zirconium oxide
• 英文别名: Oxozirconium
• CAS: 53801-45-9；12036-01-0
• 化学式: OZr
• 分子量: 107.223
• InChiKey: GEIAQOFPUVMAGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.12
• 重原子数：
  2
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37
• 危险品运输编号：
  UN1993
• WGK Germany：
  1
• RTECS号：
  ZH8800000
• 海关编码：
  28256000
• 包装等级：
  III
• 危险类别：
  3

反应信息

• 作为反应物：
  描述：

  氧化锆 、 三聚丙烯 以 gaseous matrix 为溶剂， 生成 、 氢气
  参考文献：
  名称：

  H₂ Elimination Products from Neutral Zr + Alkene Reactions in the Gas Phase

  摘要：

  Identification of the metal-containing products of reactions of the neutral transition metal atom Zr(4d(2)5s(2), F-3) with ethylene and propylene is accomplished using one-photon ionization at 157 nm and time-of-flight mass spectrometry, The reactions proceed in a fast flow reactor at 298 K with He/N-2 buffer gas at 0.6 Torr. Mass spectra of the products of both Zr + C2H4 and Zr + C3H6 indicate that H-2 elimination occurs as the primary reaction step. The efficiency of the Zr + C2H4 reaction shows that there is no barrier larger than about 2 kcal/mol above reactants along the entire reaction path. This corroborates an earlier theoretical prediction by Blomberg and Siegbahn of facile H-2 elimination by ground-state Zr. For the secondary reactions ZrC2H2 + C2H4 and ZrC3H4 + C3H6 and for the reactions ZrO + C2H4 and ZrO + C3H6, mass spectra again indicate that H-2 elimination occurs. Rate constant measurements using photoionization detection show that the presence of the C2H2 and C3H4 ligands enhances the reaction efficiency over that of thr bare Zr atom, while ZrO reacts at essentially the same rate as Zr.

  DOI：

  10.1021/jp9825617
• 作为产物：
  描述：

  二氧化铀 生成 氧化锆
  参考文献：
  名称：

  GOLOVNIN I. S.; BIBILASHVILI Y. K.; TONKOV V. Y.; KULIKOVA K. V.; KUZNETS+, FUEL ROD INT. CHEM. AND FISSION PROD. BEHAV. PROC. TECHN. COMMITTEE MEET.+

  摘要：

  DOI：
• 作为试剂：
  描述：

  2,6-二氯苯并噁唑 、 (R)-(+)-2-(4-羟基苯氧基)丙酸 在 氧化锆 、 18-冠醚-6 、 sodium carbonate 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  一种噁唑酰草胺中间体的合成方法

  摘要：

  本发明涉及一种噁唑酰草胺中间体的合成方法，本发明以水为溶剂，以碳酸钠为碱，以(R)‑2‑(4‑羟基苯氧基)丙酸和2,6‑二氯苯并噁唑为原料，在催化剂和惰性研磨介质的作用下合成噁唑酰草胺中间体(R)‑2‑(4‑(6‑氯‑2‑苯并噁唑氧基)苯氧基)丙酸；本发明得到的产品为色度理想的白色固体，产品含量≥99.0%，产品收率≥96.0%；本发明操作简单，产品品质和收率高，废水易于处理，对工业化生产具有重要意义。

  公开号：

  CN111732554B

文献信息

• Rotational spectra and hyperfine constants of ZrO and ZrS
  作者：Sara A. Beaton、Michael C. L. Gerry

  DOI：10.1063/1.479014

  日期：1999.6.8

  The pure rotational spectra of ZrO and ZrS have been recorded using cavity Fourier transform microwave spectroscopy in the frequency range 9–26 GHz. The molecules were generated by laser ablation of a solid Zr rod in the presence of 0.05% of O2 or H2S, respectively, in either argon or neon. Rotational spectra of five previously unobserved isotopomers of ZrO in the X 1Σ+ state have been measured. Spectra for all five Zr32S isotopomers and for the Zr90S34 isotopomer in natural abundance have also been measured; this is the first report of pure rotational transitions for ZrS. Transitions in several excited vibrational states were also measured for the most abundant isotopomers of both species. Atomic mass-dependent Born–Oppenheimer breakdown correction terms were determined by fitting the data obtained for each molecule to a Dunham-like expression. Values for the equilibrium bond lengths of the two species were also calculated from the results of these fits. For both the Zr91S32 and Zr91O16 isotopomers, nuclear hyperfine structure due to the zirconium nucleus was observed and values for eQq0(91Zr) and CI(91Zr) have been determined. A rotational transition in the low lying a 3Δ state of ZrS has also been observed.
• GOLOVNIN I. S.; BIBILASHVILI Y. K.; TONKOV V. Y.; KULIKOVA K. V.; KUZNETS+, FUEL ROD INT. CHEM. AND FISSION PROD. BEHAV. PROC. TECHN. COMMITTEE MEET.+
  作者：GOLOVNIN I. S.、 BIBILASHVILI Y. K.、 TONKOV V. Y.、 KULIKOVA K. V.、 KUZNETS+

  DOI：——

  日期：——
• High-resolution spectroscopy and photophysics of refractory molecules at low temperature: The C1Σ+-X1Σ+ system of ZrO
  作者：B. Simard、S.A. Mitchell、M.R. Humphries、P.A. Hackett

  DOI：10.1016/0022-2852(88)90269-x

  日期：1988.5
• Energy of the <i>A</i> ¹Δ state of ZrO
  作者：Philip D. Hammer、Sumner P. Davis、Alma C. Zook

  DOI：10.1063/1.441698

  日期：1981.5

  The energy of the A 1Δ state of ZrO in the vapor phase is 5904.19 cm−1 above the ground state X 1Σ+. It was measured by laser-excited fluorescnce techniques.(AIP)
• H₂ Elimination Products from Neutral Zr + Alkene Reactions in the Gas Phase
  作者：Ye Wen、Meredith Porembski、Tricia A. Ferrett、James C. Weisshaar

  DOI：10.1021/jp9825617

  日期：1998.10.1

  Identification of the metal-containing products of reactions of the neutral transition metal atom Zr(4d(2)5s(2), F-3) with ethylene and propylene is accomplished using one-photon ionization at 157 nm and time-of-flight mass spectrometry, The reactions proceed in a fast flow reactor at 298 K with He/N-2 buffer gas at 0.6 Torr. Mass spectra of the products of both Zr + C2H4 and Zr + C3H6 indicate that H-2 elimination occurs as the primary reaction step. The efficiency of the Zr + C2H4 reaction shows that there is no barrier larger than about 2 kcal/mol above reactants along the entire reaction path. This corroborates an earlier theoretical prediction by Blomberg and Siegbahn of facile H-2 elimination by ground-state Zr. For the secondary reactions ZrC2H2 + C2H4 and ZrC3H4 + C3H6 and for the reactions ZrO + C2H4 and ZrO + C3H6, mass spectra again indicate that H-2 elimination occurs. Rate constant measurements using photoionization detection show that the presence of the C2H2 and C3H4 ligands enhances the reaction efficiency over that of thr bare Zr atom, while ZrO reacts at essentially the same rate as Zr.