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 = ...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.展开更多
基金supported by the National Natural Science Foundation of China(No.51504117,61764009,51762043)Yunnan Youth Fund Project(2016FD037)+1 种基金Talent Development Program of KUST(KKSY201563032)the Program for Innovative Research Team in University of Ministry of Education of China(No.IRT_17R48)
文摘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.
