摘要
系统研究了8-羟基喹啉与ⅡB过渡金属离子配位选择性.结果显示,配体对Zn(Ⅱ)配位选择性最强,且去质子的8-羟基喹啉与Zn(Ⅱ)配位作用最强,作用能最高.由于LM(Ⅱ)配合物正的静电势显著降低,导致其与相应配体配位作用能大大降低.L3M(Ⅱ)配合物轨道分析表明N16与O17均是很好的配位位点,可以与金属离子的4s轨道以σ键结合.
The interaction of 8-hydroxyquinoline andⅡ B metal ions were systematically studied.The results showed that Zn（Ⅱ）was the most preferred metal ion and the highest interaction energy was found for L3M（Ⅱ）coordination model characterized with deproton 8-Q-acting as the coordination ligand.Whereas the interaction ability for LM（Ⅱ）with the corresponding ligand L was apparently weakened,which was mainly duing to the significantly decreased positive electrostatic potential.The molecular orbital analysis of L3M（Ⅱ）indicated that both N16 and O17 were desirable coordination sites andσ-type orbital has been found between the partial occupied 2 porbital of N16,O17 and empty 4s of metal ions.
出处
《南开大学学报（自然科学版）》
CAS
CSCD
北大核心
2014年第6期65-71,共7页
Acta Scientiarum Naturalium Universitatis Nankaiensis
基金
Supported by the foundation of Tangshan Normal University(2014D08,2014xtzx-03)
关键词
8-羟基喹啉
DFT
静电势
分子轨道
8-hydroxyquinoline
DFT
electrostatic potential
molecular orbital
