摘要
通过密度泛函理论 (DFT)计算 ,获得了水杨醛甘氨酸席夫碱 2种异构体在真空条件下及在水、甲醇、乙醇、乙醚溶剂中的优化几何构型以及电子结构、分子偶极矩等参数 ,从理论上分析水杨醛甘氨酸席夫碱 2种异构体的性质差异 ,解释了一些实验现象 。
The optimized geometries, electron structures and parameters such as dipole moments of the two isomers of salicylidene glycine Schiff base ligand, gaseous and solvated by water, methanol, ethanol and ether respectively, are obtained through quantum chemical DFT calculation, which is helpful to get deeper understanding to some property differences between the two isomers revealed by experiments and to design radiopharmaceuticals.
出处
《北京师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2003年第3期371-376,共6页
Journal of Beijing Normal University(Natural Science)
基金
国家自然科学基金资助项目 (2 8970 0 10 )
