N,N-二(N-亚甲基-2-吡咯烷酮)甘氨(C_(12)H_(19)N_3O_4)的结构及配位性能的研究

STUDY ON STRUCTURE AND COORDINATION PROPERTIES OF N, N Bis(N METHYLENE 2 PYRROLIDONE)GLYCINE

用量子化学 Ｐ Ｍ３ 方法优化了 Ｎ， Ｎ二（ Ｎ亚甲基２吡咯烷酮） 甘氨酸（ Ｃ１２ Ｈ１９ Ｎ３ Ｏ４） 分子的顺式和反式两种构型；计算了分子的电离能、电子亲合能、电荷密度和前线轨道，并研究了该分子的配位性能。结果表明标题化合物稳定，顺式构型分子内有氢键，反式则没有。 Ｐ Ｍ３ 计算的标题化合物顺式构型几何参数与实验测定结果一致，顺式构型能与希土金属离子形成稳定的配合物。

The geometries of two configurations (cis form and trans form) of N,N bis(N methylene 2 pyrrolidone)glycine have been optimized with PM3 method. Their ionization energies, electron affinities, charge densities, frontier orbitals have also been computed. And their coordination has been discussed. The results show that the title compound is stable; The cis configuration has intramolecular hydrogen bond while trans configuration dose not. The geometry of cis configuration calculated by PM3 is in good agreement with experimental results and the cis form title compound can form complex with rare earth metal ions.