[Cu(di-2-pyridylamine)2(NCO)]PF6 | 934491-51-7

• 英文名称: [Cu(di-2-pyridylamine)2(NCO)]PF6
• 英文别名: [Cu(dpyam)2NCO]PF6
• CAS: 934491-51-7
• 化学式: C₂₁H₁₈CuN₇O*F₆P
• 分子量: 592.93
• InChiKey: CWEQDNQONWFSCM-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：

  六氟磷酸钾 、 potassium cyanate 、 2,2'-二吡啶胺 、 copper(II) acetate monohydrate 以 甲醇 、 水 为溶剂， 以90%的产率得到[Cu(di-2-pyridylamine)2(NCO)]PF6
  参考文献：
  名称：

  Crystal structures, spectro-structural correlation and structural pathways of eight [Cu(dpyam)2(NCO)][Y] complexes (dpyam=di-2-pyridylamine), Y=Br−, , , Cl−·4H2O, , , and

  摘要：

  The crystal structures of eight new [Cu(dpyam)(2)(NCO)][Y] complexes which Y = Br- (1), CF3SO3- (2), BF4- center dot dpyam (3), Cl- center dot 4H(2)O (4), NO3- (5), PF6- (6), ClO4- (7) and BPh4- (8), respectively have been determined by X-ray crystallography. Five of the complexes, 1-5 (tau = 0.09-0.30) have a CuN4N' chromophore with a trigonal bipyramidal distorted square based pyramidal (TBDSBP) stereochemistry, 6 and 7 (tau = 0.53-0.54) involve an intermediate five-coordinate stereochemistry, while 8 (tau = 0.76) involves a square base pyramidal distorted trigonal bipyramidal (SBPDTB) stereochemistry. The structures of 1-8 are compared by scatter-plot analysis with [Cu(dpyam) (NCO)][SO4](0.5)center dot dpyam center dot 0.5H(2)O (9), the only complex of known crystal structure within this series reported to date. Scatter plots of the cations distortion isomers of the [Cu(dpyam)(2)(NCO)][Y] series of complexes suggests that all nine complexes lie on a common structural pathway, involving a mixture of symmetric, nu(sym), C-2 mode and asymmetric, nu(asym), non-C-2 modes of vibration of the CuN4N' chromophore. The resulting linear and parallel structural pathways are consistent with the direct observation of the effect of vibronic coupling on the stereochemistries of the complexes, which can range from SBPDTB to TBDSBP which correlate with electronic spectral data. The EPR spectra (K-band and V-band) of complexes 1-7 are in rhombic type, while complex 8 is axial with g(perpendicular to) = 2.185 and g(parallel to) = 2.005, consistent with a d(z2) ground state for the approximately trigonal bipyramidal stereochemistry of the CuN4N' chromophore. These are in agreement with electronic reflectance spectra of the complexes and correspond to their stereochemistries. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2006.09.027