Quantum Chemistry Study on Benzimidazoledithi Derivatives' Selective Pre-enrichment of Cadmium Cation  

作　　者：LI Shao-Yuan GENG Chao YANG Zi-Heng YANG Xi CHEN Xiu-Min CHEN Xiu-Hua MA Wen-Hui 李绍元;耿超;杨子恒;杨玺;陈秀敏;陈秀华;马文会

机构地区：[1]State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization,Kunming 650093,China [2]Faculty of Physical Science and Technology,Yunnan University,Kunming 650091,China [3]Yunnan Provincial Energy Research Institute Co. Ltd.,Kunming 650093,China

出　　处：《Chinese Journal of Structural Chemistry》2018年第12期1860-1868,1843,共10页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(No.51504117,61764009,51762043);Yunnan Youth Fund Project(2016FD037);Talent Development Program of KUST(KKSY201563032);the Program for Innovative Research Team in University of Ministry of Education of China(No.IRT_17R48)

摘　　要：This work reports the mechanism of benzimidazoledithi(BDT) derivatives’ selective pre-enrichment of Cd2+under the stimulation of glutathione(GSH). The geometric and electronic properties of five BDT-M2+complexes(M = Cd, Cu, Hg, Pb, Co) have been investigated using density functional theory(DFT) at the B3 LYP/6-311 G(d,p) level with the GAUSSIAN 09 package program. The results show that BDT ligand exhibits alternative behaviors to different metal ions with the binding affinity in the order of Cu2+> Cd2+> Pb2+> Hg2+> Co2+. After adding the BDT-M2+complex into the GSH solution, the new S–S bonds can be formed, resulting with benzimidazole-metal ions(MBI-M2+) falling off into the GSH solution. Furthermore, the weak interaction between the new glutathione derivative(GSHD) and MBI-M2+were found. However, the strong chelation was detected between GSHD and MBI-M2+(M = Cu, Pb, Hg, Co) to hinder the adsorbed Cu2+, Pb2+and Hg2+, Co2+completely falling into the GSH solution, which suggests porous silicon composite modified by BDT has a certain selective pre-enrichment of Cd2+ion.This work reports the mechanism of benzimidazoledithi(BDT) derivatives' selective pre-enrichment of Cd^(2+) under the stimulation of glutathione(GSH). The geometric and electronic properties of five BDT-M^(2+) complexes(M = Cd, Cu, Hg, Pb, Co) have been investigated using density functional theory(DFT) at the B3 LYP/6-311 G(d,p) level with the GAUSSIAN 09 package program. The results show that BDT ligand exhibits alternative behaviors to different metal ions with the binding affinity in the order of Cu^(2+) > Cd^(2+) > Pb^(2+) > Hg^(2+) > Co^(2+). After adding the BDT-M^(2+) complex into the GSH solution, the new S–S bonds can be formed, resulting with benzimidazole-metal ions(MBI-M^(2+)) falling off into the GSH solution. Furthermore, the weak interaction between the new glutathione derivative(GSHD) and MBI-M^(2+) were found. However, the strong chelation was detected between GSHD and MBI-M^(2+)(M = Cu, Pb, Hg, Co) to hinder the adsorbed Cu^(2+), Pb^(2+) and Hg^(2+), Co^(2+) completely falling into the GSH solution, which suggests porous silicon composite modified by BDT has a certain selective pre-enrichment of Cd^(2+) ion.

关 键 词：benzimidazoledithi(BDT) derivatives selective pre-enrichment GLUTATHIONE cadmium ion density functional theory 

分 类 号：TQ[化学工程]