高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (6): 1072.

• 论文 • 上一篇    下一篇

双氮桥联1,10-菲咯啉大环化合物分子构型的从头算研究

刘海洋1, 徐志广1,3, 许旋3, 应晓2, 吴庭万2, 张德聪1, 胡希明1, 王文竹4   

  1. 1. 华南理工大学应用化学系;
    2. 物理系, 广州 510640;
    3. 华南师范大学化学系, 广州 510631;
    4. 淡江大学化学系, 台北 25137
  • 收稿日期:2002-06-26 出版日期:2003-06-24 发布日期:2003-06-24
  • 通讯作者: 刘海洋(1965年出生),男,博士,副教授,从事功能大环金属配合物及其超分子组装体的研究.E-mail:chhyliu@scut.edu.cn E-mail:chhyliu@scut.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:29971011);广东省自然科学基金(000489);中国台湾科学委员会(NSC-88-2816-M-032-0001-6)资助

Ab initio Calculation Investigation on the Molecular Conformation of Aza-bridged Bis-phenanthroline Macrocyclic Compound

LIU Hai-Yang1, XU Zhi-Guang1,3, XU Xuan3, YING Xiao2, WU Ting-Wan2, ZHANG De-Cong1, HU Xi-Ming1, WANG Wen-zhu4   

  1. 1. Department of Applied Chemistry;
    2. Department of Physics, South China University of Technology, Guangzhou 510640, China;
    3. Department of Chemistry, South China Normal University, Guangzhou 510631, China;
    4. Department of Chemistry, Tamkang University, Taibei 25137, China
  • Received:2002-06-26 Online:2003-06-24 Published:2003-06-24

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被引次数

3

摘要： 应用规范不变原子轨道法(GIAO)在RHF/6-31G**和B3LYP/6-31G**水平上计算了质子化双氮桥联1,10-菲咯啉大环化合物(H4HAPP2+)C2h和C2h构型的1HNMR,并用TDDFT法计算了H4HAPP2+电子光谱.结果表明,B3LYP/6-31G*优化的C2h构型为较优构型,经谐振频率验证无虚频,C2h构型是H4HAPP2+合理的对称性构型.

关键词: 双氮桥联1, 10-菲咯啉大环, 分子构型, 从头算

Abstract: The 1HNMR chemical shifts of aza-bridged bis-phenanthroline macrocycle(H2HAPP) in d-TFA solvent, with C2h and C2h symmetric conformation, have been calculated at RHF/6-31G** and B3LYP/6-31G** level bYUsing ab initio GIAO method. The calculated chemical shifts of protonized H4HAPP2+ species with C2h symmetric conformation are in good agreement with the experimental data, and the C2h symmetric conformation optimized at B3LYP/6-31G* leveLIs preferable. The calculated results of the harmonic vibration frequency of C2h and C2h geometries optimized at B3LYP/6-31G * leveLIndicate that C2h conformation is stable and C2h is not stable. The electronic spectrum of protonized species H4HAPP2+ has also been calculated bYUsing ab initio TDDFT method. TheoreticaLInvestigation suggests the protonized species H4HAPP2+ is of C2h symmetry.

Key words: Aza-bridged bisphenanthroline macrocycle, Molecular conformation, Ab initio calculation

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