### 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

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

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.