| 148042-43-7

• 分子结构分类: 有机化合物 - 有机硫化合物
• CAS: 148042-43-7
• 化学式: C₁₃H₂₂O₆S₂
• 分子量: 338.446
• InChiKey: FUWLXMOMDRCDMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.42
• 重原子数：
  21.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  86.74
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 sodium amalgam 作用下， 以 乙醚 为溶剂， 生成 tricyclo<3.3.3.0^3,7>undec-3(7)-ene
  参考文献：
  名称：

  Synthesis and spectroscopy of tricyclo[3.3.3.03,7]undec-3(7)-ene: confirmation of computational predictions regarding the effects of pyramidalization on alkene ionization energies and electron affinities

  摘要：

  DOI：

  10.1021/ja00062a074
• 作为产物：
  描述：

  在 4-二甲氨基吡啶 、 sodium hydroxide 、 samarium diiodide 、 甲基锂 、 triethyloxonium fluoroborate 、 溶剂黄146 、 肼 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Synthesis and spectroscopy of tricyclo[3.3.3.03,7]undec-3(7)-ene: confirmation of computational predictions regarding the effects of pyramidalization on alkene ionization energies and electron affinities

  摘要：

  DOI：

  10.1021/ja00062a074

文献信息

• Synthesis and Study of the (Ph3P)2Pt Complexes of Three Members of a Series of Highly Pyramidalized Alkenes
  作者：Athanassios Nicolaides、Joseph M. Smith、Alok Kumar、David M. Barnhart、Weston Thatcher Borden

  DOI：10.1021/om00007a055

  日期：1995.7

  The (Ph(3)P)(2)Pt complexes (3) of three members of a homologous series of tricyclo[3.3.n.0(3,7)]-alk-3(7)-enes (2a-c) have been prepared by allowing these highly pyramidalized alkenes to displace ethylene from (Ph(3)P)(2)PtC2H4. The X-ray crystal structures of 3a-c show that pyramidalization angles at the carbons bonded to platinum increase from an average of phi = 48.3 degrees in 3c to phi = 55.1 degrees in 3b to 62.3 degrees in 3a. In addition, as predicted computationally, the lengths of the bonds between the carbons attached to platinum increase and the C-Pt bond lengths decrease from 3c to 3a. The H-1, C-13, P-31, and Pt-195 NMR spectra of 3a-c provide information about how pyramidalization at these carbons affects the electronic structures of the complexes. The changes in the C-13, P-31, and Pt-195 chemical shifts and also the changes in the C-13-P-31 and P-31-P-31 coupling constants are consistent with the expected increase in back-bonding from the HOMO of (Ph(3)P)(2)Pt into the empty, pi* LUMO of the alkene as pyramidalization increases from 3e to 3a. The increase in the one-bond C-13-Pt-195 coupling constant from 3c to 3a is found to be linearly related to the decrease in the P-31-Pt-195 coupling constant. This finding indicates that, with increasing pyramidalization, donation from the pi HOMO of the alkene into the 6s orbital of platinum also increases but at the expense of donation into platinum 6s from the in-phase combination of phosphine lone pair orbitals.