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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (5): 729-735. 上一篇    下一篇

研究论文

[Co(pema)(amp)Cl]2^+体系—面式异构体的结构解析及其优势构型

祝黔江;陶朱;张建新;张广义;罗绪强$D周忠远$D周向葛   

  1. 贵州大学基础部;贵州大学应用化学研究所;贵州省天然产物重点化学实验室$D中国科学院成都有机化学研究所
  • 发布日期:2003-05-15

Assignment and Configuration Preference of a Fac-isomer in the [Co (pema)(amp)Cl]~(2+) System

Zhu Qianjiang;Tao Zhu;Zhang Jianxin;Zhang Guangyi;Luo Xuqiang$DZhou Zhongyuan$DZhou Xiangge   

  1. Department of Basic Courses, Guizhou University;Institute of Applied Chemistry, Guizhou University;Key Laboratory of Chemistry for Natural Products of Guizhou Province$DChengdu Institute of Organic Chemistry, Chinese Academy of Sciences
  • Published:2003-05-15

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被引次数

17

仅合成得到[Co(pema)(amp)Cl]2^+体系配合物的一个面式异构体(pema=N-(2- 吡啶甲基)乙二胺，amp＝2—甲氨基吡啶)．利用二维核磁共振技术与单晶X—ray衍 射法平行解析了该异构体的结构．结果显示结构中存在C—H…π相互作用．用 RHF/LANL2DZ对该体系可能的异构体进行结构、能量优化，可能形成C—H…π相互 作用的异构体具有较好的稳定性．C—H…π相互作用对含吡啶环的[CoN5Cl]^2+系 配合物的异构体的选择性形成及其稳定性具有重要作用．

关键词: 钴络合物, 异构体, 吡啶 P, 核磁共振谱法, X射线衍射分析, 乙二胺 P, 稳定性

Only one fac isomer was synthesized in the [Co(pema) (amp) Cl]2+ system (pema= yV-pyridin-2-ylmethyl-ethane-1,2-diamine, amp = 2- aminomethylpyridine). This isomer was assigned by using 2D NMR technique and single crystal X-ray diffraction analysis. The results show that C-H…π interaction exists in the title isomer. A computational result of RHF/LANL2DZ optimized structure and total energy shows that the isomers with C H…π structure have lower total energy, and that stability and isomeric preference of isomer are related to the C H…π interaction in the isomer.

Key words: COBALT COMPLEX, ISOMER, PYRIDINE P, NMR, XRD, ETHANEDIAMINE P, STABILITY

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