化学学报 ›› 1994, Vol. 52 ›› Issue (6): 567-572. 上一篇    下一篇

研究论文

α-丙氨酸和L-组氨酸的分子力学计算及其镧系离子配合物结构的NMR研究

田清平;沈联芳;姚克敏;陈建设   

  1. 中国科学院武汉物理研究所;中国科学院波谱与原子分子物理国家重点实验;浙江大学化学系
  • 出版日期:1994-06-15 发布日期:1994-06-15

Molecular mechanics calculations of α-alanine and L- histidine and NMR study of their lanthanides complexes

TIAN QINGPING;SHEN LIANFANG;YAO KEMIN;CHEN JIANSHE   

  • Online:1994-06-15 Published:1994-06-15

应用分子力学计算得到了α-丙氨酸和L-组氨酸在溶液中的分子结构。在此基础上, 通过对镧系离子诱导位移的分析和模拟, 计算了氨基酸镧系离子配合物的13^C NMR作接触位移, 模拟了配合物的分子结构。结果表明, 在α-丙氨酸镧系离子配合物中, Ce^3+, Pr^3+, Nd^3+与丙氨酸的一个氧原子和一个氮原子形成双齿配位; Sm^3+, Eu^3+, Tb^3+, Dy^3+, Ho^3+, Er^3+, Tm^3+, Yb^3+则与两个氧原子形成双齿配位, 在L-组氨酸镧系离子配合物中, Ce^3+~Eu^3+与组氨酸的两个氧原子和α-氨基的氮原子形成三齿配位, 镧系离子Tb^3+~Yb^3+则与两个氧原子形成双齿配位, 同时, 还讨论了pH条件对氨基酸镧系离子配合物结构的影响。

关键词: 计算, 分子结构, 碳13核磁共振谱法, 化学位移, 丙氨酸, 诱导效应, 组氨酸, 配位化学, 分子力学, 三齿配体

Mol. mechanics was applied to obtain the mol. structure of a-alanine and L-histidine in solution The mol. structures of their lanthanide complexes which were obtained by simulating the pseudo-contact shifts of the complexes are presented. For a-alanine, the lanthanides Ce3+~Nd3+ complex with one oxygen atom and one nitrogen atom; the lanthanides Sm3+~Yb3+ complex with two oxygen atoms. For L-histidine, the lanthanides Ce3+~Eu3+ complex with two oxygen atoms and one nitrogen atom; the lanthanides Tb3+~Yb2+ complex with two oxygen atoms. The pH dependences of the mol. structures of the complexes were discussed.

Key words: CALCULATION, MOLECULAR STRUCTURE, C13 NMR SPECTROMETRY, CHEMICAL SHIFT, ALANINE, INDUCTIVE EFFECT, HISTIDINE, COORDINATE CHEMISTRY, MOLECULAR MECHANICS, TRIDENATE LIGAND

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