dichloro[bis(3,5-dimethyl-1-pyrazolyl)methane-N,N]zinc(II) | 71661-05-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: dichloro[bis(3,5-dimethyl-1-pyrazolyl)methane-N,N]zinc(II)
• 英文别名: dichloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]zinc(II)；(bis(bis(3,5-dimethyl-pyrazol-1-yl)methane)ZnCl2；zinc;1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;dichloride
• CAS: 71661-05-7
• 化学式: C₁₁H₁₆Cl₂N₄Zn
• 分子量: 340.571
• InChiKey: VOFPNQMXLYIBKB-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.18
• 重原子数：
  18
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  35.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-((3,5-di-tert-butyl-2-methoxyphenyl)(3,5-dimethyl-pyrazol-1-yl)methyl)-3,5-dimethyl-pyrazole 以 二氯甲烷 、 二氯甲烷-D2 为溶剂， 生成 dichloro[bis(3,5-dimethyl-1-pyrazolyl)methane-N,N]zinc(II)
  参考文献：
  名称：

  新的锌配合轴承κ 2个-Heteroscorpionate配体：二-圈键相互作用对反应性和性能的影响

  摘要：

  异蝎子配体1-[（（3,5-二叔丁基-2-甲氧基苯基）（3,5-二甲基-吡唑））的新锌配合物（LOMe）ZnCl 2（1）和（LOH）ZnCl 2（2）-1-基）甲基）]-3,5-二甲基吡唑（LOMe）和2,4-二叔丁基-6- [双（3,5-二甲基-吡唑-1-基）甲基]苯酚（LOH）已合成。报告了2的X射线分子结构，并将其与铁（II）配合物（LOH）FeI 2（3）之一进行了比较。配合物2 - 3采用四面体结构在固体状态，其中LOH配体是κ 2-经由两个吡唑基环的亚氨基氮与金属配位。羟基苯基不与金属配位，但是发现其参与分子间氢键。1和2的溶液结构与此四面体C S对称几何形状一致。稀释和1 H- 1 H核素豪沃效应光谱（NOESY）实验表明，游离配体LOMe和LOH参与了分子内和分子间的氢键相互作用。通过NMR滴定法研究了LOMe和LOH与ZnCl 2的配位。缔合常数（K a）为（8.6±0

  DOI：

  10.1021/ic901091e

文献信息

• Dichloro[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methane]zinc(II) and di-μ-chloro-bis{chloro[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methane]cadmium(II)}
  作者：Mei-Ling Cheng、Hong-Xi Li、Yong Zang、Jian-Ping Lang

  DOI：10.1107/s0108270106001387

  日期：2006.2.15

  The Zn atom in dichloro[(3,5-dimethyl-1H-pyrazol-1-yl)-methane]zinc(II), [ZnCl2(C11H16N4)], (I), is tetrahedrally coordinated by two N atoms from one bis(3,5-dimethylpyrazolyl)methane ligand and two terminal Cl atoms. The molecule has no crystallographic symmetry. One H atom of the CH2 group of the bis(3,5-dimethylpyrazolyl) methane ligand interacts with a Cl atom of an adjacent molecule to yield intermolecular C-H center dot center dot center dot Cl contacts, thereby forming a one-dimensional zigzag chain extending along the b axis. On the other hand, in di-mu-chloro-bischloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]cadmium(II)}, [Cd2Cl4(C11H16N4)(2)], (II), each of the two crystallographically equivalent Cd atoms is pentacoordinated by two N atoms from one bis(3,5-dimethylpyrazolyl)methane ligand, and by one terminal and two bridging Cl. anions. The molecule has a crystallographic centre of symmetry located at the mid-point of the Cd center dot center dot center dot Cd line. One H atom of the CH2 group of the bis(3,5-dimethylpyrazolyl)methane ligand interacts with a Cl atom of an adjacent molecule to produce pairwise intermolecular C-H center dot center dot center dot Cl contacts, thereby affording chains of molecules running along the c axis.