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

作　　者：田清平[1] 沈联芳[1] 姚克敏[2] 陈建设[2] 

机构地区：[1]中国科学院武汉物理研究所波谱与原子分子物理国家重点实验室,武汉430071 [2]浙江大学化学系,杭州310027

出　　处：《化学学报》1994年第6期567-572,共6页Acta Chimica Sinica

基　　金：国家自然科学基金资助项目.

摘　　要：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)CNMR准接触位移,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+)与内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值条件对氨基酸镧系离子配合物结构的影响.Molecular Mechanics was applied to obtain the molecular structure of the αa-alanine and L-histidine in solution. The molecular structures of their lanthanide complexes which were obtained by simulating the pseudo-contact shifts of the complexes are presented. For α-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 molecular structures of the complexes were discussed.

关 键 词：镧系元素 络合物 丙氨酸 组氨酸 

分 类 号：O614.33[理学—无机化学]