Fe(2,3,7,8,12,13,17,18-octaethylporphyrinate)(dimethylsulfoxide)2 | 165620-78-0

• 英文名称: Fe(2,3,7,8,12,13,17,18-octaethylporphyrinate)(dimethylsulfoxide)2
• CAS: 165620-78-0
• 化学式: C₄₀H₅₆FeN₄O₂S₂*F₆P
• 分子量: 889.853
• InChiKey: HYRRZCKESGHHTL-NKACYDBVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：

  六氟磷酸银 、 iron(III)octaethylporphyrin chloride 、 二甲基亚砜 以 氯苯 为溶剂， 生成 Fe(2,3,7,8,12,13,17,18-octaethylporphyrinate)(dimethylsulfoxide)2
  参考文献：
  名称：

  Resonance Raman Spectroscopic Core-Size Correlations for the Crystallographically Defined Complexes FeII(OEP), FeII(OEC), FeIII(OEP)(NCS), [FeIII(OEP)(N-MeIm)2]+, and [FeIII(OEP)(DMSO)2]+

  摘要：

  Resonance Raman (rR) spectroscopy of metalloporphyrins can provide detailed information about the oxidation state, coordination number, and spin state of the central metal ion: These data have been of particular value in the study of natural and model heme systems. Core-size correlations, plots of the porphyrin-ring center to pyrrole nitrogen (Ct-N) distances versus rR frequencies, are frequently utilized to assess structural properties or to confirm spectral assignments. However, in most cases, such plots for beta-pyrrole-substituted porphyrins are limited by the use of Ct-N distances derived from the crystal structures of meso-tetraphenylporphyrins. Because of well-documented structural and spectroscopic differences in these two classes of porphyrins, the utility of such core-size correlations may be impaired. Here we report the crystal structures of three new octaethylporphyrin (OEP) complexes: (1) Fe(OEP)(NCS). C7H8, triclinic, P1 ($) over bar, a = 11.669(2) Angstrom, b = 12.151(2) Angstrom, c = 14.251(3) Angstrom, alpha = 73.77(1)degrees, beta = 87.41(1)degrees, gamma = 82.07(1)degrees, Z = 2, T = -130(1)degrees C; (2) [Fe(OEP)(N-MeIm)(2)][Ag(N-MeIm)(2)][PF6](2), P1 ($) over bar, a = 10.577(2) Angstrom, b = 11.322(2) Angstrom, c = 13.205(2) Angstrom, alpha = 66.61(2)degrees, beta = 82.43(2)degrees, gamma = 77.51(2)degrees, Z = 1, T = -100(1)degrees C; (3) [Fe(OEP)(DMSO)(2)][PF6], monoclinic, C2/c, a = 21.877(4) Angstrom, b = 14.680(3) Angstrom, c = 14.593(3) Angstrom, beta = 93.43(3)degrees, Z = 4, T = -100(1)degrees C. These three constitute a set of ferric compounds that are a high-spin pentacoordinate, a low-spin hexacoordinate, and a high-spin hexacoordinate, respectively. The rR properties of these three compounds together with rR data of two crystallographically defined intermediate-spin, tetracoordinate ferrous complexes, Fe(OEP) and Fe(OEC), are presented. The latter is a chlorin, i.e., a dihydroporphyrin, complex. The present rR data for these crystallographically characterized complexes permit the first rigorous test of earlier Ct-N vs nu correlations in that the spectroscopic and structural parameters are from the same compounds in the same crystalline phase and yield a new core-size correlation for beta-pyrrole-substituted metalloporphyrins. With the present analysis as a foundation, rR spectroscopic studies may be extended to simple complexes in solution as well. as heme proteins in the determination of core sizes and in facilitating spectral assignments.

  DOI：

  10.1021/ic00119a017