高等学校化学学报

高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (12): 2290.

• 研究论文 • 上一篇    下一篇

杯[4]吡咯-阴离子体系相互作用的理论研究--杯[4]吡咯-卤素阴离子体系的密度泛函研究

陈沛全1,3, 孙宏伟1,3, 陈兰1, 沈荣欣1, 袁满雪1, 赖城明1,2   

  1. 1. 南开大学化学系, 天津300071;
    2. 南开大学元素有机化学国家重点实验室, 天津300071;
    3. 南开大学科学计算研究所, 天津300071
  • 收稿日期:2003-09-28 出版日期:2004-12-24 发布日期:2004-12-24
  • 基金资助:

    国家自然科学重点基金(批准号:29832050);教育部高等学校骨干教师资助计划项目资助

Theoretical Studies on Interaction Between the Calix[4]pyrrole and Anion Complex Systems--Density Functional Theory on the Calix[4]pyrrole-halide Anion Complex System

CHEN Pei-Quan1,3, SUN Hong-Wei1,3, CHEN Lan1, SHEN Rong-Xin1, YUAN Man-Xue1, LAI Cheng-Ming1,2   

  1. 1. Department of Chemistry, Nankai University, Tianjin 300071, China;
    2. State Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, China;
    3. Institute of Scientific Computing, Nankai University, Tianjin 300071, China
  • Received:2003-09-28 Online:2004-12-24 Published:2004-12-24

PDF (PC)

被引次数

13

摘要： 用密度泛函B3LYP/LANL2DZ方法对自由杯[4]吡咯的最低能量构象和卤素阴离子-杯[4]吡咯复合物进行了计算研究.结果表明,杯[4]吡咯与卤素离子能通过彼此间的相互作用形成复合物,并且这种相互作用在本质上应为分子间的氢键相互作用;杯[4]吡咯与卤素阴离子形成的复合物在构型变化、电荷转移、前线轨道及其作用方式、成键布居以及能量和热力学参数等方面均按元素周期律有规律地变化,杯[4]吡咯与卤素阴离子间的相互作用沿元素周期依次减少.

关键词: 杯[4]吡咯, 卤素阴离子, 相互作用, 氢键

Abstract: The density functional theory B3LYP/LANL2DZ methods were performed on the lowest energy conformation of free calix[4]pyrrole and the calix[4]pyrrole-halide anion complexes. The calculated results indicated that the interaction between calix[4]pyrrole and halide anions mainly involved hydrogen bonds interaction. The calculated results also implied the regular changes in molecular geometry features, in the differences of charge transfer, of frontier orbital energies, and of bonding, and in the thermochemistry parameters in recognition. These induced that the interaction between calix[4]pyrrole and halide anions decreased along the halide elemental period.

Key words: Calix[4]pyrrole, Halide anion, Interaction, Hydrogen bond

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