[Re(CO)3Cl(pyrazine)]4 | 178171-60-3

• 英文名称: [Re(CO)3Cl(pyrazine)]4
• CAS: 178171-60-3
• 化学式: C₂₈H₁₆Cl₄N₈O₁₂Re₄
• 分子量: 1543.12
• InChiKey: SCVGSKBPSLLYNA-UHFFFAOYSA-J

计算性质

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

• 作为产物：
  描述：

  吡嗪 、 五羰基氯铼(I) 以 二氯甲烷 、 甲苯 为溶剂， 生成 [Re(CO)3Cl(pyrazine)]4
  参考文献：
  名称：

  Solution-Phase Structural Characterization of Supramolecular Assemblies by Molecular Diffraction

  摘要：

  Structures of four molecular squares based on rhenium coordination chemistry have been characterized in the solution phase using pair distribution function (PDF) analyses of wide-angle X-ray scattering measured to better than 1 A spatial resolution. In this report we have focused, in particular, on a comparison of structures for pyrazine- and bipyridine-edged squares measured in solution with structures determined for these molecules in the solid state using X-ray crystallography and models derived from geometry optimization and molecular dynamics simulations using a classical force field. The wide-angle scattering for these assemblies is dominated by pair correlations involving one or more rhenium atoms, with both edge and diagonal Re-Re interactions appearing prominently in PDF plots. The pyrazine square is characterized by a relatively rigid structure in solution, with PDF peak positions and linewidths corresponding closely to those calculated from crystal structure data. For the bipyridine-edged square, the experimental PDF peaks measured along the molecular sides match the positions and linewidths of the PDF peaks calculated from static models. In contrast, PDF peaks measured across the diagonal distances of the molecular square deviate significantly from those calculated from the static crystallographic and energy minimized models. The experimental data are instead indicative of configurational broadening of the diagonal distances. In this respect, molecular dynamics simulations point to the importance of butterfly type motions that modulate the Re-Re diagonal distance. Indeed, the experimental data are reasonably well fit by assuming a bimodal distribution of butterfly conformers differing by similar to 25 degrees in the Re-Re-Re-Re torsion angle. Additionally, the measurements provide evidence for solvent ordering by the supramolecular assemblies detected as regions of solvent association and exclusion.

  DOI：

  10.1021/ja0659065

文献信息

• Self-Assembly of Luminescent Molecular Squares Featuring Octahedral Rhenium Corners
  作者：Robert V. Slone、Joseph T. Hupp、Charlotte L. Stern、Thomas E. Albrecht-Schmitt

  DOI：10.1021/ic960464r

  日期：1996.1.1

  A new family of molecular squares containing Re-I polypyridyl and polypyrazyl centers has been synthesized at quantitative yields via a self-assembly method. Ambient-temperature photophysical studies reveal that two of the squares (4,4'-bipyridine- and pyrazine-bridged species) readily luminesce in solution from relatively long-lived charge-transfer excited states. These squares expand the growing field of inorganic cyclophane self-assembly chemistry to the octahedral metal systems.