η(5)-C5H5Ru(PPh3)2(CC-4-C6H4NC(CHC(C(CH3)3))2CO) | 306762-82-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: η(5)-C5H5Ru(PPh3)2(CC-4-C6H4NC(CHC(C(CH3)3))2CO)
• 英文别名: cyclopenta-1,3-diene;2,6-ditert-butyl-4-(4-ethynylphenyl)iminocyclohexa-2,5-dien-1-one;ruthenium(2+);triphenylphosphane
• CAS: 306762-82-3
• 化学式: C₆₃H₅₉NOP₂Ru
• 分子量: 1009.19
• InChiKey: ILGHCFBONPITBQ-UHFFFAOYSA-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：

  二(三苯基膦)环戊二烯基氯化钌(II) 、 4-HCCC6H4NC(CHC(t-Bu))2C(O) 在 NaOMe 作用下， 以 甲醇 为溶剂， 以32%的产率得到η(5)-C5H5Ru(PPh3)2(CC-4-C6H4NC(CHC(C(CH3)3))2CO)
  参考文献：
  名称：

  Organometallic complexes for nonlinear optics

  摘要：

  The terminal alkyne 4-HC=CC6H4N=CCH=C'BuC(O)C'Bu=CH (1) and ruthenium complex derivatives trans-[Ru(C=C-4-C6H4N=CCH = C'BuC(O)C'Bu=CH}Cl(dppm)(2)] (2) and [Ru{C=C-4-C6H4N=CCH=C'BuC(O)C'BuC(O)C'Bu=CH}(PPh3)(2)(eta-C5H5)] (3) have been synthesized. An X-ray structural study of 3 reveals the expected equivalent C-C bond lengths of the phenyl and alternating C-C and C=C bond lengths of the quinonal ring in the indoanilino-alkynyl ligand; there is a dihedral angle of 47.59 degrees between the phenyl and quinonal rings, probably a result of ortho-hydrogen repulsion. Metal-centred oxidation potentials of 2 and 3 are similar to those of 'extended chain' 4-nitroaryl-alkynyl complex analogues. Irreversible quinonal ring-centred reductions occur at significantly more negative potentials than the quasi-reversible reductions in their nitro-containing analogues. Quadratic optical nonlinearities by hyper-Rayleigh scattering at 1064 nm for 2 (417 x 10(-30) esu) and 3 (658 x 10 (-30) esu) are both large, but resonance enhanced. Two-level-corrected nonlinearities for these complexes (124 x 10(-30), 159 x 10(-30) esu, respectively) are also large, despite the presence of electron-donating tert-butyl groups reducing the efficiency of the (formally) electron-accepting quinonal ring in these donor-bridge-acceptor complexes. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00312-0