potassium 2-(bis(3,5-dimethyl-1H-pyrazol-1-yl)methyl)phenolate | 565234-54-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: potassium 2-(bis(3,5-dimethyl-1H-pyrazol-1-yl)methyl)phenolate
• CAS: 565234-54-0
• 化学式: C₁₇H₁₉N₄O*K
• 分子量: 334.462
• InChiKey: RMMNIBONQDWREZ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.51
• 重原子数：
  23.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  58.7
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  potassium 2-(bis(3,5-dimethyl-1H-pyrazol-1-yl)methyl)phenolate 、 反应 2.0h， 生成
  参考文献：
  名称：

  新型钨稳定的碳炔复合物的合成与结构

  摘要：

  钨的新费型碳炔络合物，大号（CO）2 WCR/ AR，1B -图7b，其中R = CH 3，Ar为取代的苯基，和大号H =（2-羟基苯基） -双（3， 5- dimethylpyrazolyl）甲烷，与大号-是三齿，uninegative配体，从W（CO合成）6经由四乙acylmetallate盐，如热稳定的和空气稳定的固体。在另一种络合物8b中，芳基环与三羰基铬络合。确定代表性络合物的晶体结构以确认结构分配。

  DOI：

  10.1016/s0022-328x(03)00044-5
• 作为产物：
  描述：

  2-bis(3,5-dimethylpyrazol-1-yl)methylphenol 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 生成 potassium 2-(bis(3,5-dimethyl-1H-pyrazol-1-yl)methyl)phenolate
  参考文献：
  名称：

  新型钨稳定的碳炔复合物的合成与结构

  摘要：

  钨的新费型碳炔络合物，大号（CO）2 WCR/ AR，1B -图7b，其中R = CH 3，Ar为取代的苯基，和大号H =（2-羟基苯基） -双（3， 5- dimethylpyrazolyl）甲烷，与大号-是三齿，uninegative配体，从W（CO合成）6经由四乙acylmetallate盐，如热稳定的和空气稳定的固体。在另一种络合物8b中，芳基环与三羰基铬络合。确定代表性络合物的晶体结构以确认结构分配。

  DOI：

  10.1016/s0022-328x(03)00044-5

文献信息

• Donor Atom Dependent Geometric Isomers in Mononuclear Oxo−Molybdenum(V) Complexes:  Implications for Coordinated Endogenous Ligation in Molybdoenzymes
  作者：Carl J. Carrano、Balwant S. Chohan、Brian S. Hammes、Brian W. Kail、Victor N. Nemykin、Partha Basu

  DOI：10.1021/ic0262785

  日期：2003.9.1

  We have previously demonstrated that the complex [(L1O)MOOCl2], where L1OH = (2-hydroxy-3-tert-butyl-5-methyl phenyl)bis(3,5-dimethylpyrazolyl)methane, exists as both cis and trans isomers (Kail, B.; Nemykin, V. N.; Davie, S. R.; Carrano, C. J.; Hammes, B. S.; Basu, P. Inorg. Chem. 2002, 41, 1281-1291). Here, the cis isomer is defined as the geometry with the heteroatom in the equatorial position, and the trans isomer is designated as the geometry with the heteroatom positioned trans to the terminal oxo group. The trans isomer represents the thermodynamically more stable geometry as indicated by its spontaneous formation from the cis isomer. In this report, we show that for complexes of [(LO)MoOCl2], where LOH is the sterically less restrictive (2-hydroxyphenyl)-bis(3,5-dimethylpyrazolyl) methane, only the trans isomer could be isolated, while in the corresponding thiolate containing ligand (2-dimethylethanethiol)bis(3,5-dimethylpyrazolyl) methane (L3SH) only the cis isomer could be observed. In addition, we have isolated and structurally characterized the complex [(L1O)MoO(OPh)(Cl)], a rare example of a species possessing both cis and trans phenolates. Using DFT calculations, we have investigated the origins of the differences in stability between the cis and trans isomers in these complexes and suggest that they are related to the trans influence of the oxo-group. Crystal data for [(LO)MoOCl2] (1) include that it crystallizes in the triclinic space group P (1) over bar with cell dimensions a = 8.9607 (12) Angstrom, b = 10.596 (4) Angstrom, c = 13.2998 (13) Angstrom, alpha = 98.03 (2)degrees, beta = 103.21 (2)degrees, gamma = 110.05(2)degrees, and Z = 2. [(L1O)MoO(OPh)Cl].2CH(2)Cl(2) (2.2CH(2)Cl(2)) crystallizes in the triclinic space group P (1) over bar, with cell dimensions a = 12.2740 (5) Angstrom, b = 13.0403 (5) Angstrom, c = 13.6141 (6) Angstrom, alpha = 65.799 (2)degrees, beta = 64.487 (2)degrees, gamma = 65.750 (2)degrees, and Z = 2. [(L3S)Mo(O)Cl-2] (3) crystallizes in the orthorhombic space group Pna2(1), with cell dimensions a = 13.2213 (13) Angstrom, b = 8.817 (2) Angstrom, c = 15.649 (4) Angstrom, and Z = 4. The implications of these results on the function of mononuclear molybdoenzymes such as sulfite oxidase, and the DMSO reductase, are discussed.