| 1234680-17-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• CAS: 1234680-17-1
• 化学式: C₂₁H₁₅ClN₄
• 分子量: 358.83
• InChiKey: GWGFACUJYJUMSZ-UHFFFAOYSA-N

反应信息

• 作为反应物：
  描述：

  乙腈 、 cobalt(II) chloride hexahydrate 、 以 二氯甲烷 、 乙腈 为溶剂， 以99%的产率得到
  参考文献：
  名称：

  Cobalt(II) complex with new terpyridine ligand: An ab initio geometry optimization investigation

  摘要：

  Structural parameters of a complex formed between Co(II), and a terpyridine ligand were investigated using the unrestricted Becke three-parameter hybrid exchange functional combined with the Lee-Yang-Parr correlation functional (B3LYP) with the LANL2DZ, 6-31G(d,p), and 6-31G++(d,p) basis sets applied for geometry optimizations. The computations reveal that frequently used methods, which take into consideration primary and secondary interactions, can often be efficient in optimizing structural geometries of systems based on organic molecules and transition-metal ions. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2010.03.057