[Gd(Phen)(C4H8NCS2)3] | 866957-39-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• 英文名称: [Gd(Phen)(C4H8NCS2)3]
• 英文别名: tris(pyrrolidinedithiocarbamato)(1,10-phenanthroline)gadolinium(III)；[Gd(Phen)(C₄H₈NCS₂)₃]；Gd(III)((1,10-phenanthroline)(pyrrolidinedithiocarbamate)3；Gd(pyrrolidinedithiocarbamate)3(1,10-phenanthroline)；Gd(Pdc)3(Phen)
• CAS: 866957-39-3
• 化学式: C₂₇H₃₂GdN₅S₆
• 分子量: 776.231
• InChiKey: CYGAJNGIGFDALP-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [Gd(Phen)(C4H8NCS2)3] 、 氧气 以 neat (no solvent) 为溶剂， 生成 gadolinium(III) oxide
  参考文献：
  名称：

  Application of rotate-bomb calorimeter for determining the standard molar enthalpy of formation of Ln(Pdc)3(Phen)

  摘要：

  Thirteen solid ternary complexes Ln(Pdc)(3)(Phen) (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu;) have been synthesized in absolute ethanol by rare-earth element chloride low hydrate reacting with the mixed ligands of ammonium pyrrolidinedithiocarbamate (APdc) and 1,10-phenanthroline center dot H2O (o-Phen center dot H2O) in the ordinary laboratory atmosphere without any cautions against moisture or air sensitivity. IR spectra of the complexes showed that the Ln(3+) ion was coordinated with six sulfur atoms of three Pdc(-) and two nitrogen atoms of o-Phen center dot H2O. It was assumed that the coordination number of Ln(3+) is eight. The constant-volume combustion energies of the complexes, Delta U-c, were determined by a precise rotate-bomb calorimeter at 298.15 K. Their standard molar enthalpies of combustion, Delta H-c(m)o, and standard molar enthalpies of formation, Delta H-f(m)o were calculated.

  DOI：

  10.1134/s1070328407030116
• 作为产物：
  描述：

  1,10-菲罗啉 、 gadolinium(III) chloride hexahydrate 、 吡咯烷二硫代甲酸铵盐 以 二氯甲烷 、 异丙醇 为溶剂， 反应 1.0h， 以60%的产率得到[Gd(Phen)(C4H8NCS2)3]
  参考文献：
  名称：

  配合物（A）[Gd（L）4]和[Gd（Phen）（L）3]（L = iso -Bu 2 PS 2-，C 4 H 8 NCS 2-; A = NH 4 +，Et 4 N +）

  摘要：

  配合物（A）[Gd（L）4 ]和[Gd（Phen）（L）3 ]（L = iso- Bu 2 PS - 2，C 4 H 8 NCS - 2； A = NH + 4，Et 4 N +）被合成。化合物[Gd（Phen）（iso -Bu 2 PS 2）3 ]·MeCN的晶体结构通过X射线衍射分析（CIF文件CCDC No.1455418）确定。该结构由单核络合物[Gd（Phen）（iso -Bu 2 PS 2）3的分子 ]和MeCN。Gd原子的配位多面体N 2 S 6是扭曲的反棱镜。复合物在400-600 nm范围内显示出磷光。配位体C 4 H 8 NCS - 2（23336 cm –1）和iso -Bu 2 PS - 2（23506 cm –1）三重态能级的能量由配合物（A）[Gd（ L）4 ]在冷冻乙醇（77 K）中。

  DOI：

  10.1134/s1070328417020026

文献信息

• Thermochemistry of the ternary solid complex Gd(C5H8NS2)3(C12H8N2)
  作者：S. Chen、X. Meng、G. Xie、S. Gao、Q. Shi

  DOI：10.1134/s003602360603017x

  日期：2006.3

  The novel ternary solid complex Gd(C5H8NS2)(3) (C12H8N2) has been obtained from the reaction of hydrous gadolinium chloride, ammonium pyrrolidinedithiocarbamate (APDC), and 1,10-phenanthroline (o-phen center dot H2O) in absolute ethanol. The complex was described by an elemental analysis, TG-DTG, and an IR spectrum. The enthalpy change of the complex formation reaction from a solution of the reagents,Delta H-r(m)theta(sol), and the molar heat capacity of the complex, c(m), were determined as being -15.174 +/- 0.053 kJ/mol and 72.377 +/- 0.636 J/(mol K) at 298.15 K by using an RD496-III heat conduction microcalorimeter. The enthalpy change of a complex formation from the reaction of the reagents in a solid phase,Delta H-r(m)theta(s), was calculated as being 52.703 +/- 0.304 kJ/mol on the basis of an appropriate thermochemical cycle and other auxiliary thermodynamic data. The thermodynamics of the formation reaction of the complex was investigated by the reaction in solution. Fundamental parameters, the activation enthalpy (Delta H-not equal(theta)), the activation entropy (Delta S-not equal(theta)), the activation free energy (Delta G(not equal)(theta)), the apparent reaction rate constant (k), the apparent activation energy (E), the preexponential constant (A), and the reaction order (n), were obtained by the combination of the thermochemical data of the reaction and kinetic equations, with the data of thermokinetic experiments. The constant-volume combustion energy of the complex,Delta U-c, was determined as being -17588.79 +/- 8.62 kJ/mol by an RBC-II type rotating-bomb calorimeter at 298.15 K. Its standard enthalpy of combustion,Delta H-c(m)theta, and standard enthalpy of formation, Delta H-f(m)theta, were calculated to be -17604.28 +/- 8.62 and -282.43 +/- 9.58 kJ/mol, respectively.