trans-1,2-dichlorodideuterioethylene | 42366-47-2

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 乙烯基卤化物
• 英文名称: trans-1,2-dichlorodideuterioethylene
• 英文别名: (2)H2-trans-1,2-Dichloroethylene；(E)-1,2-dichloro-1,2-dideuterio-ethene；1,2-dichloro-1,2-dideuterio-ethene；1.2-Dichlor-aethylen-1.2-d₂；1.2-Dideutero-1.2-dichlor-aethylen；1,2-Dichlor-1,2-dideuterio-aethen；1,2-Dichloroethylene-D2；(E)-1,2-dichloro-1,2-dideuterioethene
• CAS: 42366-47-2
• 化学式: C₂H₂Cl₂
• 分子量: 98.928
• InChiKey: KFUSEUYYWQURPO-FBBQFRKLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  4
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  反-1,2-二氯乙烯 在 氘氧化钠 作用下， 反应 63.0h， 生成 trans-1,2-dichlorodideuterioethylene
  参考文献：
  名称：

  A Complete Structure of trans-1,2-Dichloroethylene from High-Resolution Infrared Spectroscopy

  摘要：

  The rotational structure in the C-type bands of the high-resolution (0.002 cm(-1)), gas-phase infrared spectra of four isotopomers of trans-1,2-dichloroethylene has been analyzed. The C-type band, which is due to CH or CD out-of-plane flapping, is at 897.949 82 (3) cm(-1) for the normal species with Cl-35(2). For the Cl-35(2) variants, the ground-state rotational constants in cm(-1) are A = 1.747 268 (3), B = 0.051 570 5 (3), and C = 0.050 080 7 (3) for the normal species; A = 1.677 033 (2), B = 0.051 501 0 (2), and C = 0.049 954 0 (2) for the C-13(2) species; and A = 1.181 144 7 (9), B = 0.051 540 7 (2), and C = 0.049 371 9 (2) for the d(2) species. For the d(2)-(SClCl)-S-35-Cl-37 isotopomer, A = 1.180 765 (2), B = 0.050 164 9 (3), and C = 0.048 207 5 (3) cm(-1). A substitution structure (r(s)) was fit and found to have r(CH) = 1.078 (4) Angstrom, r(CC) = 1.305 (5) Angstrom, r(CCl) = 1.740 (3) Angstrom, alpha(CCH) = 125.3 (5) Angstrom, and alpha(CCl) = 119.9 (4) Angstrom. Structural adjustments in going from the lower energy cis isomer to the higher energy trans isomer are discussed in the context of current qualitative theories of the cis effect.

  DOI：

  10.1021/jp981740l

文献信息

• Microwave spectra and structure of dichloroethenes
  作者：Harutoshi Takeo、Masaaki Sugie、Chi Matsumura

  DOI：10.1016/0022-2860(88)80285-0

  日期：1988.11

  Abstract The complete r s structures for both 1,1- and cis -1,2-dichloroethenes have been derived from isotopic measurements for each isotopic position. The accuracy of the structural parameters obtained is discussed on the basis of isotope effect on bond lengths caused by zero-point vibrations, and it is suggested that more than 0.01 A of additional uncertainty originating from the isotope effect

  摘要 1,1- 和顺式 -1,2- 二氯乙烯的完整 rs 结构源自每个同位素位置的同位素测量。根据零点振动引起的同位素对键长的影响讨论了获得的结构参数的准确性，建议确定的键长必须考虑大于 0.01 A 的由同位素效应引起的附加不确定性通过 Kraitchman 方法。通过使用新确定的结构重新评估四极耦合常数。
• Infrared spectra of hydrogen-bonded .pi. complexes between hydrogen halides and acetylene
  作者：Stephen A. McDonald、Gary L. Johnson、Brian W. Keelan、Lester Andrews

  DOI：10.1021/ja00529a004

  日期：1980.4
• Bernstein; Ramsay, Journal of Chemical Physics, 1949, vol. 17, p. 558ff.
  作者：Bernstein、Ramsay

  DOI：——

  日期：——