| 204841-14-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• CAS: 204841-14-5
• 化学式: C₂₆H₂₄N₄Zn
• 分子量: 457.893
• InChiKey: RSDYWOHEVLYZBP-ARJSLHPISA-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

• 作为产物：
  描述：

  、 zinc diacetate 以 四氢呋喃 、 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Metal Dependence of the Contributions of Low-Frequency Normal Coordinates to the Sterically Induced Distortions of Meso-Dialkyl-Substituted Porphyrins

  摘要：

  The influence of central metals of different sizes on the macrocyclic structure of a series of 5,15-disubstituted metalloporphyrins has been investigated with X-ray crystallography, molecular mechanics (MM) calculations, and resonance Raman spectroscopy. MM calculations indicate that the series of porphyrins are ina gabled (gab) conformation consisting of a linear combination of ruf (B-1u) and dam (A(2u)) out-of-plane normal-coordinate deformation types. The MM-calculated gab structures have been structurally decomposed into equivalent displacements along the lowest-frequency normal coordinate of each symmetry type. The contributions of each normal coordinate to the total distortion agree well with the contributions obtained from normal-coordinate structural decomposition of the X-ray crystal structures. Symmetry considerations show that any relative proportion of the ruf and dom deformations is allowed in the gab distortion. Varying the size of the central metal causes a change in the ratio of the dom/ruf contributions. A large metal like zinc disfavors ruffling over doming, significantly reducing the ruffling contribution and slightly increasing the doming contribution. In addition, the total degree of nonplanar distortion is reduced for large metals. This is confirmed for the series of disubstituted metalloporphyrins by smaller downshifts of the structure-sensitive Raman lines for the larger metals.

  DOI：

  10.1021/ic970465z