chromyl chloride | 137867-01-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: chromyl chloride
• CAS: 137867-01-7
• 化学式: Cl₂CrO
• 分子量: 138.901
• InChiKey: KVABSXYPWUQWSN-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  1.26
• 重原子数：
  4.0
• 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：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  chromium oxide chloride 、 氯 以 neat (no solvent) 为溶剂， 生成 chromyl chloride
  参考文献：
  名称：

  Plies, V., Zeitschrift fur Anorganische und Allgemeine Chemie

  摘要：

  DOI：
• 作为试剂：
  描述：

  9,10-二氢蒽 在 chromyl chloride 作用下， 生成 蒽醌
  参考文献：
  名称：

  ÉTARD REACTION: II. POLYCYCLIC AROMATIC AND HETEROCYCLIC COMPOUNDS

  摘要：

  多环芳香化合物在许多情况下可以被氯酸铬氧化，而杂环化合物则不受影响。

  DOI：

  10.1139/v58-136

文献信息

• Reactive Intermediates in Olefin Oxidations with Chromyl Chloride. IR-Spectroscopic Proof for OCrCl₂−Epoxide Complexes
  作者：Christian Limberg、Ralf Köppe

  DOI：10.1021/ic981131s

  日期：1999.5.1

  tetramethylethylene is selectively oxidized to tetramethylethylene oxide, which forms a complex with OCrCl(2). All products were characterized by IR spectroscopy, which was further supported by DFT calculations in certain cases. The mechanism leading to the formation of these products, their electronic states, and the implications of the matrix results on the thermal reactions of chromyl chloride are discussed

  在低温基质中铬酰氯与烯烃之间的反应进行光解诱导（411 nm）之后，首次分离并鉴定出该系统的主要产物：丙烯反应生成O = CrCl（2）.O = CHCH（2）CH（3），而在反式和顺式-2-丁烯的情况下，OCrCl（2）.O = C（CH（3））（CH（2）CH（3））以及分别获得了OCrCl（2）。（反式-2,3-环氧丁烷）和OCrCl（2）。（顺式-2,3-环氧丁烷）。在完全保留立体化学的情况下继续形成环氧化合物，如果烯烃键上的所有氢原子都被取代，则可以抑制导致羰基产物的区域选择性反应路线：四甲基乙烯被选择性氧化为四甲基环氧乙烷，与OCrCl（2）形成络合物。所有产品均通过红外光谱进行了表征，在某些情况下，DFT计算进一步支持了这一点。讨论了导致这些产物形成的机理，它们的电子态以及基质结果对苯甲酰氯热反应的影响。
• Matrix isolation and theoretical study of the photochemical reactions of C2H3Br and 1,2-C2H2Br2 with CrO2Cl2
  作者：Christine E. Lemon、Nicola Goldberg、Evan T. Klein-Riffle、Jon K. Kronberg、Bruce S. Ault

  DOI：10.1016/j.chemphys.2006.02.035

  日期：2006.8

  The matrix-isolation technique has been combined with infrared spectroscopy and theoretical calculations to characterize the products of the photochemical reactions of C2H3Br and 1,2-C2H2Br2 with CrO2Cl2. For these systems, oxygen-atom transfer occurred upon visible–near ultraviolet irradiation, yielding bromoacetaldehyde and CrOCl2 in the former case and bromoacetyl bromide and CrCl2O in the latter

  将基质分离技术与红外光谱法和理论计算相结合，以表征C 2 H 3 Br和1,2-C 2 H 2 Br 2与CrO 2 Cl 2的光化学反应的产物。对于这些系统，氧原子转移发生在可见光-近紫外线照射，得到溴乙醛和CrOCl 2在前者的情况下和溴乙酰溴和的CrCl 2在后者O操作。对于每个系统，产物均在同一基质笼中形成，并强烈相互作用形成独特的分子复合物。没有证据表明C 2中的乙酰溴衍生物H 3 Br体系，表明在溴化乙烯基取代度较低的碳原子上发生了氧原子侵蚀，也未获得形成可能的五元金属环的任何证据。相互作用的两个不同的模式计算探索：η 1（端上）与氧原子和η 2（侧上）连接到CO键。理论计算表明，η 1复合CH的2 BrCHO-的CrCl 2 O的13摩尔千卡-1比η更稳定2在B3LYP / 6-311 ++ G（d，2P）理论水平复杂。的η的结合能1复杂被发现是21千卡摩尔-1相比，8千卡摩尔-1为η
• Matrix isolation and computational study of the thermal and photochemical reactions of CrCl2O2 with GeH4, AsH3 and SeH2
  作者：James Morris、Hwang Bui、Bruce S. Ault

  DOI：10.1016/j.chemphys.2008.03.013

  日期：2008.6

  Matrix isolation has been combined with infrared spectroscopy and theoretical calculations to study intermediates formed in the thermal and photochemical reactions of CrCl2O2 with GeH4, AsH3 and H2Se in argon matrices. Photochemical reactions occurred for all 3 systems with light of lambda > 300 nm, leading to multiple products with GeH4 and AsH3. For GeH4, O atom insertion into a Ge-H bond to form H3GeOH complexed to CrCl2O was observed, along with a novel product arising from H-2 elimination, H2ClGe-O-CrCl2O. With AsH3, insertion to form the H2AsOH-CrCl2O complex was observed, along with valence expansion and O atom addition to form the H3AsO-CrCl2O complex. Product identification came through comparison to theoretical calculations at the BRYP/6-311++g(d,2p) level, and through isotopic labeling for the arsenic system. Band intensities and product yields were sufficiently low with H2Se that only HSeOH-CrCl2O could be tentatively identified. Trends for O atom insertion versus O atom addition via valence expansion were explored. (C) 2008 Elsevier B.V. All rights reserved.