[1,4-13C2]-but-2-yne-1,4-diol

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [1,4-13C2]-but-2-yne-1,4-diol
• 英文别名: (1,4-13C2)but-2-yne-1,4-diol
• 化学式: C₄H₆O₂
• 分子量: 88.0684
• InChiKey: DLDJFQGPPSQZKI-CQDYUVAPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.1
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  对甲苯磺酰氯 、 [1,4-13C2]-but-2-yne-1,4-diol 在 氢氧化钾 作用下， 以 四氢呋喃 为溶剂， 反应 2.5h， 生成 1,4-bis(toluene-4-sulfonyloxy)-[1,4-13C2]-but-2-yne
  参考文献：
  名称：

  Conversion of Linear to Rhombic C₄ in the Gas Phase:  A Joint Experimental and Theoretical Study

  摘要：

  Charge reversal (CR) and neutralization reionization (NR) experiments carried out on a 4-sector mass spectrometer demonstrate that isotopically labeled, linear C-4 anion rearranges upon collisional oxidation. The cations and neutrals formed in these experiments exhibit differing degrees of isotopic scrambling in their fragmentation patterns, indicative of (at least) partial isomerization of both states. Theoretical studies, employing the CCSD(T)/aug-cc-pVDZ//B3LYP/6-31G(d) level of theory, favor conversion to the rhombic C-4 isomer on both cationic and neutral potential-energy surfaces with the rhombic structures predicted to be slightly more stable than the linear forms in each case. The combination of experiment with theory indicates that the elusive rhombic C-4 is formed as a cation and as a neutral following charge stripping of linear C-4(-)

  DOI：

  10.1021/ja000951c
• 作为产物：
  描述：

  三氯乙烯 、 甲醛-13C 在 正丁基锂 作用下， 以 四氢呋喃 、 乙醚 、 正己烷 为溶剂， 反应 18.0h， 生成 [1,4-13C2]-but-2-yne-1,4-diol
  参考文献：
  名称：

  Conversion of Linear to Rhombic C₄ in the Gas Phase:  A Joint Experimental and Theoretical Study

  摘要：

  Charge reversal (CR) and neutralization reionization (NR) experiments carried out on a 4-sector mass spectrometer demonstrate that isotopically labeled, linear C-4 anion rearranges upon collisional oxidation. The cations and neutrals formed in these experiments exhibit differing degrees of isotopic scrambling in their fragmentation patterns, indicative of (at least) partial isomerization of both states. Theoretical studies, employing the CCSD(T)/aug-cc-pVDZ//B3LYP/6-31G(d) level of theory, favor conversion to the rhombic C-4 isomer on both cationic and neutral potential-energy surfaces with the rhombic structures predicted to be slightly more stable than the linear forms in each case. The combination of experiment with theory indicates that the elusive rhombic C-4 is formed as a cation and as a neutral following charge stripping of linear C-4(-)

  DOI：

  10.1021/ja000951c

文献信息

• Conversion of Linear to Rhombic C₄ in the Gas Phase:  A Joint Experimental and Theoretical Study
  作者：Stephen J. Blanksby、Detlef Schröder、Suresh Dua、John H. Bowie、Helmut Schwarz

  DOI：10.1021/ja000951c

  日期：2000.7.26

  Charge reversal (CR) and neutralization reionization (NR) experiments carried out on a 4-sector mass spectrometer demonstrate that isotopically labeled, linear C-4 anion rearranges upon collisional oxidation. The cations and neutrals formed in these experiments exhibit differing degrees of isotopic scrambling in their fragmentation patterns, indicative of (at least) partial isomerization of both states. Theoretical studies, employing the CCSD(T)/aug-cc-pVDZ//B3LYP/6-31G(d) level of theory, favor conversion to the rhombic C-4 isomer on both cationic and neutral potential-energy surfaces with the rhombic structures predicted to be slightly more stable than the linear forms in each case. The combination of experiment with theory indicates that the elusive rhombic C-4 is formed as a cation and as a neutral following charge stripping of linear C-4(-)