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

Acta Chimica Sinica ›› 1994, Vol. 52 ›› Issue (6): 567-572. Previous Articles Next Articles

Original Articles

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

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

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

Published:1994-06-15

Abstract

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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TIAN QINGPING;SHEN LIANFANG;YAO KEMIN;CHEN JIANSHE. Molecular mechanics calculations of α-alanine and L- histidine and NMR study of their lanthanides complexes[J]. Acta Chimica Sinica, 1994, 52(6): 567-572.

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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

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

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