(Itris(3-neopentylpyrazolyl)borate)CoCl | 143493-68-9

• 英文名称: (Itris(3-neopentylpyrazolyl)borate)CoCl
• 英文别名: chloro(hydrotris(3-neopentylpyrazol-1-yl)borato)cobalt(II)；[Co(hydrotris(3-neopentylpyrazol-1-yl)borate)(Cl)]；Tp^NpCoCl；Co[hydridotris(3-neopentylpyrazol-1-yl)borate]Cl；Co[Tp(Np)]Cl
• CAS: 143493-68-9
• 化学式: C₂₄H₄₀BClCoN₆
• 分子量: 517.879
• InChiKey: WJENFOLABRLNMG-UHFFFAOYSA-M

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

• 作为反应物：
  描述：

  (Itris(3-neopentylpyrazolyl)borate)CoCl 在 KSCN 作用下， 以 乙酸乙酯 、 乙腈 为溶剂， 生成 (thiocyanato-N)(hydrotris(3-neopentylpyrazol-1-yl)borato)cobalt(II)
  参考文献：
  名称：

  Calabrese; Trofimenko, Inorganic Chemistry, 1992, vol. 31, # 23, p. 4810 - 4814

  摘要：

  DOI：
• 作为产物：
  描述：

  3-neopentylpyrazole 在 KCl 作用下， 以 四氢呋喃 、 乙醚 、 水 为溶剂， 生成 (Itris(3-neopentylpyrazolyl)borate)CoCl
  参考文献：
  名称：

  Calabrese; Trofimenko, Inorganic Chemistry, 1992, vol. 31, # 23, p. 4810 - 4814

  摘要：

  DOI：

文献信息

• Remote Rotamer Control: The Effect of a 4‐ <i>tert</i> ‐Butyl Group on the Coordination Chemistry of Tp ^R Ligands
  作者：Arnold L. Rheingold、Louise M. Liable‐Sands、James A. Golan、Swiatoslaw Trofimenko

  DOI：10.1002/ejic.200300005

  日期：2003.8

  Three novel homoscorpionate ligands containing a tert-butyl group in the 4-position have been synthesized: hydrotris(4-tert-butylpyrazol-1-yl)borate (Tp4tBu), hydrotris(4-tert-butyl-3-p-tolylpyrazol-1-yl)borate (TpTol,4tBu), and hydrotris(4-tert-butyl-3-isopropylpyrazol-1-yl)borate (TpiPr,4tBu). The 4-tert-butyl group does not alter the coordination chemistry of the first two ligands, relative to their

  已经合成了三种在 4 位含有叔丁基的新型高蝎酸配体：氢化三（4-叔丁基吡唑-1-基）硼酸酯（Tp4tBu）、氢化三（4-叔丁基-3-对甲苯基吡唑）- 1-基）硼酸盐（TpTol，4tBu）和氢化三（4-叔丁基-3-异丙基吡唑-1-基）硼酸盐（TpiPr，4tBu）。相对于它们的 4-H 类似物，4-叔丁基不会改变前两个配体的配位化学，然而，第三个配体的配位化学发生了显着变化，使其成为“四面体执行器”。配合物 Co[Tp4tBu][TpNp] (1), Tl[TpTol,4tBu] (2), Rh[TpTol,4tBu](CO)2 (3), Co[TpiPr,4tBu]Cl (4), Co[ TpiPr,4tBu]N3 (5) 和 Co[TpiPr,4tBu]NCS (6) 已在结构上表征。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim
• The role of the bridging group in exchange coupling in dinuclear homo- and heterometallic Ni(ii) and Co(ii) complexes with oxalate, oxamidate and dithiooxamidate bridges
  作者：Elena A. Mikhalyova、Sergey V. Kolotilov、Olivier Cador、Matthias Zeller、Swiatoslaw Trofimenko、Lahcène Ouahab、Anthony W. Addison、Vitaly V. Pavlishchuk、Allen D. Hunter

  DOI：10.1039/c2dt31121f

  日期：——

  Six homodinuclear and two heteronuclear complexes TpNpCo–C2O4–CoTpNp (1), TpNpCo–C2O4–NiTpCy (2), TpCyNi–C2O4–NiTpCy (3), TpNpCo–C2O2(NH)2–CoTpNp (4), TpCyNi–C2O2(NH)2–NiTpCy (5), TpNpCo–C2S2(NH)2–CoTpNp (6), TpNpCo–C2S2(NH)2–NiTpCy (7), TpCyNi–C2S2(NH)2–NiTpCy (8) (TpNp = tris(3-neopentylpyrazolyl)borate, TpCy = tris(3-cyclohexylpyrazolyl)borate), were synthesized and characterized by mass spectrometry, electronic spectroscopy and X-ray crystallography. These compounds possess similar molecular structures, with the metal ions linked by bridging oxalate (1–3), oxamidate (4 and 5) or dithiooxamidate (6–8) ions. The heteronuclear nature of compounds 2 and 7 was additionally confirmed by high-resolution mass spectrometry. The magnetic properties of the Co2+ complexes were modelled taking into account zero-field splitting of this ion, yielding D-values for Co2+ in the range −17(1) to −50(1) cm−1. All the metal ion pairs in compounds 1–8 are antiferromagnetically-coupled, with J values between −10.0(1) and −45.0(2) cm−1 (via the exchange Hamiltonian Ĥex. = −2JŜ1Ŝ2) and |J| increasing in the order oxalate < oxamidate < dithiooxamidate. This tendency can be attributed to greater M–S bond covalency compared to M–N or M–O bonds (M = Co2+ and Ni2+). It was found that this antiferromagnetic coupling of Co2+ and Ni2+ ions through oxalate is more efficient for these tris(pyrazolyl)borate complexes than for similar oxalate-bridged systems with neutral aliphatic amine ligands.

  TpCyNi-C2O4-NiTpCy (3)、TpNpCo-C2O2(NH)2-CoTpNp (4)、TpCyNi- (NH)2-NiTpCy (5)、TpNpCo-C2S2(NH)2-CoTpNp (6)、合成了 TpNpCo-C2S2(NH)2-NiTpCy (7)、TpCyNi-C2S2(NH)2-NiTpCy (8)（TpNp = 三(3-新戊基吡唑基)硼酸酯，TpCy = 三(3-环己基吡唑基)硼酸酯），并通过质谱、电子能谱和 X 射线晶体学对其进行了表征。这些化合物具有相似的分子结构，金属离子通过桥接草酸盐（1-3）、草酰胺（4 和 5）或二硫代草酰胺（6-8）离子相连。化合物 2 和 7 的异核性质还得到了高分辨率质谱的证实。考虑到 Co2+ 离子的零场分裂，对 Co2+ 复合物的磁性进行了建模，得出 Co2+ 的 D 值范围为 -17(1) 至 -50(1) cm-1。化合物 1-8 中的所有金属离子对都是反铁磁耦合的，J 值在 -10.0(1) 到 -45.0(2) cm-1 之间（通过交换哈密顿Ĥex.这种趋势可归因于与 M-N 或 M-O 键（M = Co2+ 和 Ni2+）相比，M-S 键的共价性更强。研究发现，与具有中性脂肪胺配体的类似草酸盐桥接体系相比，这些三（吡唑基）硼酸盐配合物通过草酸盐实现 Co2+ 和 Ni2+ 离子的反铁磁耦合的效率更高。
• The Effect of a 3-Benzyl Group on the Coordination Chemistry of Homoscorpionate Ligands
  作者：Arnold L. Rheingold、Lev. N. Zakharov、Swiatoslaw Trofimenko

  DOI：10.1021/ic0205280

  日期：2003.2.1

  New homoscorpionate ligands containing a 3-benzyl substituent, hydrotris(3-benzyl-5-methylpyrazol-1-yl)borate, Tp(Bn,Me), and hydrotris(3-benzyl-4-phenylpyrazol-1-yl)borate, Tp(Bn,4Ph), have been synthesized, and the dynamic behavior of a number of metal complexes was studied by NMR. Structures of the complexes TI[Tp(Bn,Me)], 1, TI[Tp(Bn,4Ph)], 2, Co[Tp(Bn,Me)][Tp(Np)], 3, Mo[Tp(Bn.Me)](CO)(2)NO, 4, Co[Tp(Bn,4Ph)][Tp], 5, and Mo[Tp(Bn,Me)](CO)(2)(eta(3)-methallyl), 6, were determined by X-ray crystallography. In the Tp(Bn,Me) ligand, the benzyl group is freely rotating and provides less steric hindrance to the coordinated metal than a neopentyl group, but steric hindrance is increased in the Tp(Bn,4Ph) ligand, where the rotation of the benzyl substituent is restricted by the 4-phenyl substituent.
• Analogues of the Tp* Ligand Containing a 3-Me but Non-Methyl 5-R Groups
  作者：Arnold L. Rheingold、Louise M. Liable-Sands、Swiatoslaw Trofimenko

  DOI：10.1021/ic991239n

  日期：2000.3.1

  Two new homoscorpionates, Tp(Me,mt3) and Tp(Me,mt4) were prepared, as the first examples of Tp(x) ligands containing a 3-Me but SR-substituents other than Me. Structures of Co[Tp(Me,mt3)][Tp(Nt)] and Rh[Tp(Me,mt4)](COD) were determined by X-ray crystallography.
• Dihydrobis(4-cyanopyrazol-1-yl)borate, [Bp^4CN], a Functionalized Heteroscorpionate Ligand with Cross-Linking Potential
  作者：Arnold L. Rheingold、Christopher D. Incarvito、Swiatoslaw Trofimenko

  DOI：10.1021/ic000482f

  日期：2000.11.1