高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (4): 583.

• 研究简报 • 上一篇    下一篇

有机化合物中二级化学键的理论研究(Ⅳ)——喹啉基氮杂大环铜配合物中的二级化学键

袁满雪, 杨大军, 石静, 卜显和, 赖城明   

  1. 南开大学化学系, 天津, 300071
  • 收稿日期:1997-01-04 出版日期:1998-04-24 发布日期:1998-04-24
  • 通讯作者: 袁满雪,女,50岁,副教授.
  • 作者简介:袁满雪,女,50岁,副教授.
  • 基金资助:

    国家自然科学基金

Theoretical Study on Secondary Chemical Bond in Organic Compound(Ⅳ) The Secondary Chemical Bonds in Copper(Ⅱ) Complex of 4,8-(8-Methylquinolyl)-1,4,8,11-tetraazacyclotetradecane

YUAN Man-Xue, YANG Da-Jun, SHI Jing, BU Xian-He, LAI Cheng-Ming   

  1. Department of Chemistry, Nankai University, Tianjin, 300071
  • Received:1997-01-04 Online:1998-04-24 Published:1998-04-24

PDF (PC)

关键词: 1, 4, 8, 11－四氮杂环十四烷铜配合物, 二级化学键, 分子力学, CNDO/2, 分子静电势

Abstract: According to the data of X-ray crystal structure of CuL2[14]-2qu, we have used the calculating methods of molecular mechanics, quantum chemistry CNDO/2 and molecular electrostatic potential. The results show that there are the secondary chemical bonds between Cu(Ⅱ) and Nof quinoline ring in the coordinate compound(CuL2[14]-2qu). The existance of secondary chemical bonnds makes the two quinoline pendants on the different sides of the macrocycle plane and the three atoms N11—Cu—N12 nearly co linear.

Key words: 1,4,8,11-Tetraazacyclotetradecane, Secondary chemical bond, Molecular mechanics, CNDO/2, Molecular electrostatic potential

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