| 152758-05-9

• CAS: 152758-05-9
• 化学式: C₁₀H₆O₄W
• 分子量: 379.958
• InChiKey: FQACWOZCKJKHRP-CSDVEJDRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  在 一氧化碳 作用下， 以 gaseous matrix 为溶剂， 生成
  参考文献：
  名称：

  苯与VIB族五羰基金属和四羰基金属气相反应的时间分辨IR研究

  摘要：

  The gas-phase reactions of benzene and deuterated benzene (benzene-d(6)) with group VIB metal pentacarbonyls M(CO)(5) (M = Cr and W) and tetracarbonyl W(CO)(4) were probed with time-resolved infrared spectroscopy. Benzene reacts with M(CO)(5) forming presumably (eta(2)-benzene)M(CO)(5) in which benzene coordinates to the metal via an isolated double bond. The rate constants for reactions of C6H6 and C6D6 with Cr(CO)5 were found to be (3.0 +/- 0.7) and (3.3 +/- 0.2) x 10(13) cm(3) mol(-1) s(-1), respectively. The corresponding values with W(CO)(5) are (2.8 +/- 0.4) and (3.5 +/- 0.6) x 10(13) cm(3) mol(-1) s(-1). From the temperature dependence of rate of dissociative loss of benzene from (eta(2)-benzene)Cr(CO)(5), a bond dissociation energy of 9.2 +/- 0.8 kcal mol(-1) was determined for (eta(2)-benzene)Cr(CO)(5). The lower limit for bond dissociation energy for loss of the benzene ligand from (eta(2)-benzene)W(CO)(5) was estimated to be 11.7 kcal mol(-1). Benzene reacts with W(CO)(4) producing a species, presumably (eta(2)-benzene)W(CO)(4), which is stable in the millisecond time scale. The rate constants for reactions of C6H6 and C6D6 With W(CO)(4) were determined to be (3.5 +/- 0.2) and (4.1 +/- 0.4) x 10(13) cm(3) mol(-1) s(-1) respectively. Secondary addition of CO to (eta(2)-benzene)W(CO)(4) forms (eta(2)-benzene)W(CO)(5), and the rate constants are (9.4 +/- 0.9) and (8.7 +/- 1.0) X 10(11) cm(3) mol(-1) s(-1), respectively, for additions of CO to (eta(2)-C6H6)W(CO)(4) and (eta(2)-C6D6)W(CO)(4).

  DOI：

  10.1021/j100148a013
• 作为产物：
  描述：

  氘代苯 、 tungsten tetracarbonyl 以 gaseous matrix 为溶剂， 生成
  参考文献：
  名称：

  苯与VIB族五羰基金属和四羰基金属气相反应的时间分辨IR研究

  摘要：

  The gas-phase reactions of benzene and deuterated benzene (benzene-d(6)) with group VIB metal pentacarbonyls M(CO)(5) (M = Cr and W) and tetracarbonyl W(CO)(4) were probed with time-resolved infrared spectroscopy. Benzene reacts with M(CO)(5) forming presumably (eta(2)-benzene)M(CO)(5) in which benzene coordinates to the metal via an isolated double bond. The rate constants for reactions of C6H6 and C6D6 with Cr(CO)5 were found to be (3.0 +/- 0.7) and (3.3 +/- 0.2) x 10(13) cm(3) mol(-1) s(-1), respectively. The corresponding values with W(CO)(5) are (2.8 +/- 0.4) and (3.5 +/- 0.6) x 10(13) cm(3) mol(-1) s(-1). From the temperature dependence of rate of dissociative loss of benzene from (eta(2)-benzene)Cr(CO)(5), a bond dissociation energy of 9.2 +/- 0.8 kcal mol(-1) was determined for (eta(2)-benzene)Cr(CO)(5). The lower limit for bond dissociation energy for loss of the benzene ligand from (eta(2)-benzene)W(CO)(5) was estimated to be 11.7 kcal mol(-1). Benzene reacts with W(CO)(4) producing a species, presumably (eta(2)-benzene)W(CO)(4), which is stable in the millisecond time scale. The rate constants for reactions of C6H6 and C6D6 With W(CO)(4) were determined to be (3.5 +/- 0.2) and (4.1 +/- 0.4) x 10(13) cm(3) mol(-1) s(-1) respectively. Secondary addition of CO to (eta(2)-benzene)W(CO)(4) forms (eta(2)-benzene)W(CO)(5), and the rate constants are (9.4 +/- 0.9) and (8.7 +/- 1.0) X 10(11) cm(3) mol(-1) s(-1), respectively, for additions of CO to (eta(2)-C6H6)W(CO)(4) and (eta(2)-C6D6)W(CO)(4).

  DOI：

  10.1021/j100148a013