Cyclohexane-1,2-diamine;sulfuric acid | 934557-71-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: Cyclohexane-1,2-diamine;sulfuric acid
• CAS: 934557-71-8
• 化学式: C₆H₁₄N₂*H₂O₄S
• 分子量: 212.27
• InChiKey: RZGUMENMNJEUSQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.44
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  135
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  trans-1,2-cyclohexanediamine 在 硫酸 作用下， 以 水 为溶剂， 生成 Cyclohexane-1,2-diamine;sulfuric acid
  参考文献：
  名称：

  Dominance of Charge-Assisted Hydrogen Bonding on Short Contacts and Structures that Crystallize with Z′ > 1

  摘要：

  An enantiotropic pair of polyrnorphs of (H-2-o-PDA(2+))(4)(H5O2+)(SO42)(4)(HSO4-)center dot 2H(2)O (1) interconvert at 140-142 K with a concomitant change in Z'. The details of the structural change are studied by single-crystal X-ray and neutron diffraction which shows that both forms are close packed with the difference resulting from the linearization of hydrogen bonds at low temperature as part of an extensive charge-assisted hydrogen-bonding network. The related (H-2-o-PDA(2+))(2)(SO42-)(2)center dot 3H(2)O (2) has also been characterized by single-crystal neutron diffraction and exhibits a disordered "flip-flop" water chain and short nonbonded O center dot center dot center dot O contacts enforced by NH3+center dot center dot center dot OSO32- hydrogen-bonded bridges. A total of seven other related salts have been isolated and structurally characterized revealing a surprisingly high incidence of Z' > 1 structures as a result of frustration in the charge-assisted hydrogen-bonded network.

  DOI：

  10.1021/cg200751m

文献信息

• US3936471A
  申请人：——

  公开号：US3936471A

  公开（公告）日：1976-02-03
• Dominance of Charge-Assisted Hydrogen Bonding on Short Contacts and Structures that Crystallize with <i>Z</i>′ &gt; 1
  作者：Kirsty M. Anderson、Andrés E. Goeta、Jessica E. Martin、Sax A. Mason、Garry J. McIntyre、Benedict C. R. Sansam、Clive Wilkinson、Jonathan W. Steed

  DOI：10.1021/cg200751m

  日期：2011.11.2

  An enantiotropic pair of polyrnorphs of (H-2-o-PDA(2+))(4)(H5O2+)(SO42)(4)(HSO4-)center dot 2H(2)O (1) interconvert at 140-142 K with a concomitant change in Z'. The details of the structural change are studied by single-crystal X-ray and neutron diffraction which shows that both forms are close packed with the difference resulting from the linearization of hydrogen bonds at low temperature as part of an extensive charge-assisted hydrogen-bonding network. The related (H-2-o-PDA(2+))(2)(SO42-)(2)center dot 3H(2)O (2) has also been characterized by single-crystal neutron diffraction and exhibits a disordered "flip-flop" water chain and short nonbonded O center dot center dot center dot O contacts enforced by NH3+center dot center dot center dot OSO32- hydrogen-bonded bridges. A total of seven other related salts have been isolated and structurally characterized revealing a surprisingly high incidence of Z' > 1 structures as a result of frustration in the charge-assisted hydrogen-bonded network.

表征谱图