bis(η-durene)chromium(I)(1+) | 69047-72-9

• 英文名称: bis(η-durene)chromium(I)(1+)
• CAS: 69047-72-9
• 化学式: C₂₀H₂₈Cr
• 分子量: 320.438
• InChiKey: GPBXHIURMIPPQJ-UHFFFAOYSA-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：

  bis(η-durene)chromium(I)(1+) 在 Al 、 NaOH 作用下， 以 水 为溶剂， 生成 bis(η6-1,2,4,5-tetramethylbenzene)chromium
  参考文献：
  名称：

  Rydberg spectra of bis(η6-benzene)chromium derivatives

  摘要：

  The gas-phase electronic absorption spectra of (eta(6)-1,2,4-C(6)H(3)Me(3))(2)Cr (1) and (eta(6)-1,2,4,5-C(6)H(2)Me(4))(2)Cr (2) have been measured for the first time and compared with those recorded in n-pentane solution. The gas-phase spectra of both compounds show transitions from the non-bonding chromium 3d(z2) orbital to molecular Rydberg s, p and d levels. The first ionisation potentials have been determined from the Rydberg frequencies as 4.994 +/- 0.009 and 4.862 +/- 0.009 eV for 1 and 2, respectively, Detailed assignments of Rydberg bands have been made on the basis of analysis of the quantum defects and term values. The Rydberg structures agree with the C, C, or C, conformation for I and the D., geometry for 2 in the gas phase. In crystal, however, the molecule of 2 appears to adopt an eclipsed conformation close to D, as indicated by the X-ray diffraction. The influence of ring methylation on the Rydberg term values has been analysed for the first time. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(02)01128-2
• 作为产物：
  描述：

  bis(η6-1,2,4,5-tetramethylbenzene)chromium 在 air 、 water 作用下， 以 not given 为溶剂， 生成 bis(η-durene)chromium(I)(1+)
  参考文献：
  名称：

  Rydberg spectra of bis(η6-benzene)chromium derivatives

  摘要：

  The gas-phase electronic absorption spectra of (eta(6)-1,2,4-C(6)H(3)Me(3))(2)Cr (1) and (eta(6)-1,2,4,5-C(6)H(2)Me(4))(2)Cr (2) have been measured for the first time and compared with those recorded in n-pentane solution. The gas-phase spectra of both compounds show transitions from the non-bonding chromium 3d(z2) orbital to molecular Rydberg s, p and d levels. The first ionisation potentials have been determined from the Rydberg frequencies as 4.994 +/- 0.009 and 4.862 +/- 0.009 eV for 1 and 2, respectively, Detailed assignments of Rydberg bands have been made on the basis of analysis of the quantum defects and term values. The Rydberg structures agree with the C, C, or C, conformation for I and the D., geometry for 2 in the gas phase. In crystal, however, the molecule of 2 appears to adopt an eclipsed conformation close to D, as indicated by the X-ray diffraction. The influence of ring methylation on the Rydberg term values has been analysed for the first time. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(02)01128-2