| 314082-98-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• CAS: 314082-98-9
• 化学式: BF₄*C₂₈H₃₄CoO
• 分子量: 532.375
• InChiKey: FMGWLMIMEDSVGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.83
• 重原子数：
  35
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  triethyloxonium fluoroborate 、 ((1,3,12,13-η)-tricyclo[11.8.0.0(3,12)]heneicosa-1(13),3(12)-diene-2-one-7,17-diyne)(η5-cyclopentadienyl)cobalt 以 二氯甲烷 为溶剂， 以30%的产率得到
  参考文献：
  名称：

  A comparison between CpCo-stabilized cyclopentadienone complexes and their O-alkylated or protonated congeners

  摘要：

  The CpCo-stabilized tricyclic cyclopentadienone complexes 4 and 6 as well as the cyclopentadienonophane 8 were treated with an excess of triethyloxonium tetrafluoroborate. This yields, in case of 4 and 6, to the yellow colored O-ethylcobalticinium salts 5 and 7. In the case of 8 the alkylation yielded the mono- and bis-O-ethylcobalticinium salts 9 and 10, respectively. Protonation of the superphane 8 yields to the diprotonated superphane 11. X-ray investigations allowed a comparison of 5 and 11 with 4 and 8. This comparison shows that the CpCo units in 4 and 8 are more tightly bound to the butadiene units of the cyclopentadienone rings than to the CO groups. In the case of 5 and 11 the distances to all five carbons of the alkoxycyclopentadienyl units are approximately equal. This difference in the bonding was substantiated by model calculations on (eta (5)-cyclopentadienone)(eta (5)-cyclopentadienyl)cobalt (2) and its O-protonated form 12 as well as (eta (4)-butadiene)(eta (5)-cyclopentadienyl)cob (13) and the cobalticinium ion (14). The results show similarities between 2 and 13 as well as 12 and 14. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00431-9