| 35254-88-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 35254-88-7
• 化学式: C₂₀H₁₄Cr₂O₇
• 分子量: 470.319
• InChiKey: HWDGTSPAASPFGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.99
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  15.2
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  二苄醚 、 六羰基铬 以 二丁醚 为溶剂， 以48.5%的产率得到
  参考文献：
  名称：

  Force-field parameterisation, synthesis and crystal structure of a novel tricarbonylchromium arene complex

  摘要：

  We construct a force field for organochromium poly(benzyl phenyl ether) dendrimers from reported experimental data and experimental data measured by us. Potential function terms are principally optimised through the use of crystal structure data of a novel [Cr(CO)(3)(C6H5CH2OCH2C6H5)Cr(CO)(3)] complex. We report the synthesis and the crystal structure data of the chromium complex. In addition the important benzyl ether linkage torsion angle parameter is optimized by comparison with ab initio torsional data of a model compound. With this information, a force field suitable for molecular mechanics and dynamics calculations of organochromium poly(benzyl phenyl ether) dendrimers is constructed. The force field is tested by mapping the energy surface and simulating the crystal structure of [Cr(CO)(3)(C6H5CH2OCH2C6H5)Cr(CO)(3)]. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(99)00372-1

文献信息

• Force-field parameterisation, synthesis and crystal structure of a novel tricarbonylchromium arene complex
  作者：Samantha J. Hughes、John R. Moss、Kevin J. Naidoo、Janet F. Kelly、Andrei S. Batsanov

  DOI：10.1016/s0022-328x(99)00372-1

  日期：1999.10

  We construct a force field for organochromium poly(benzyl phenyl ether) dendrimers from reported experimental data and experimental data measured by us. Potential function terms are principally optimised through the use of crystal structure data of a novel [Cr(CO)(3)(C6H5CH2OCH2C6H5)Cr(CO)(3)] complex. We report the synthesis and the crystal structure data of the chromium complex. In addition the important benzyl ether linkage torsion angle parameter is optimized by comparison with ab initio torsional data of a model compound. With this information, a force field suitable for molecular mechanics and dynamics calculations of organochromium poly(benzyl phenyl ether) dendrimers is constructed. The force field is tested by mapping the energy surface and simulating the crystal structure of [Cr(CO)(3)(C6H5CH2OCH2C6H5)Cr(CO)(3)]. (C) 1999 Elsevier Science S.A. All rights reserved.