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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.
The molecular structures of α-alanine and L-histidine in solution were calculated by using molecular mechanics. Based on the analysis and simulation of the induced displacement of lanthanides, the effects of the lanthanide ion complexes (3), Pr ~ (3 +), Nd ~ (13) ~ (13) CNMR were used to simulate the molecular structure of the complexes.It was found that in the lanthanide complexes of α-alanine, 3 +), Tb ~ (3 +), Dy ~ (3 +), Ho ~ (3 +), Ho ~ (3 +), Er ~ (3 +), Tm ~ (3 +) and Yb ~ (3+) form bidentate coordination with L-histidine Lanthanide complex with two oxygen atoms, Ce ~ (3+) ~ Eu ~ (3+) forms a tridentate coordination with the nitrogen atom of the two oxygen atoms and the α-amino group of histidine. The lanthanide ions Tb 3+ to Yb 3+ ) Formed bidentate coordination with two oxygen atoms.At the same time, the effect of pH value on the structure of amino acid lanthanides ion complexes was also discussed.