TY - JOUR
T1 - Molecular design of macrocyclic compounds for complete removal of thallium(I) from wastewater
AU - Zhao, Zhuo
AU - Tian, Huan
AU - Zhang, Menglong
AU - Yang, Yongxiang
AU - Zhang, Hongliang
PY - 2018
Y1 - 2018
N2 - Design of new adsorbents for complete removal of thallium(I) from wastewater is of significant importance. Based on the theory of binding ability between crown ether and metal ion, a kind of Tl(I)-selected crown ether, thio-18-crown-6 ether, was designed. Subsequently, modeling calculations were performed to investigate the microscopic interaction between 18-crown-6 ether and its sulfur-substituted derivatives with Tl+. The results showed that thio-18-crown-6 ether generally showed higher affinity to Tl+ than 18-crown-6. The stabilities of these complexes ranked in an order of 5S-18C6 > 4S-18C6(II) > 2S-18C6(I) > 2S-18C6(II) > 6S-18C6 > 3S-18C6 > 18C6 > 1S-18C6. The binding energies of 5S-18C6 with free Zn2+, Pb2+, Cu2+, and Cd2+, which are usually impurity ions in thallium-containing wastewater, were more negative than with Tl+, indicating more affinity of 5S-18C6 toward these free two-valence ions. However, after the influence of solvent (water) was taken into account, 5S-18C6 showed fairly high selectivity to Tl(I) over Zn2+, Pb2+, Cu2+, and Cd2+. Therefore, 5S-18C6 should be a proper compound which has the promising potential to be adopted for the complete and selective removal of Tl(I) from wastewater. Further synthesis and adsorption experiments are needed to verify this prediction.
AB - Design of new adsorbents for complete removal of thallium(I) from wastewater is of significant importance. Based on the theory of binding ability between crown ether and metal ion, a kind of Tl(I)-selected crown ether, thio-18-crown-6 ether, was designed. Subsequently, modeling calculations were performed to investigate the microscopic interaction between 18-crown-6 ether and its sulfur-substituted derivatives with Tl+. The results showed that thio-18-crown-6 ether generally showed higher affinity to Tl+ than 18-crown-6. The stabilities of these complexes ranked in an order of 5S-18C6 > 4S-18C6(II) > 2S-18C6(I) > 2S-18C6(II) > 6S-18C6 > 3S-18C6 > 18C6 > 1S-18C6. The binding energies of 5S-18C6 with free Zn2+, Pb2+, Cu2+, and Cd2+, which are usually impurity ions in thallium-containing wastewater, were more negative than with Tl+, indicating more affinity of 5S-18C6 toward these free two-valence ions. However, after the influence of solvent (water) was taken into account, 5S-18C6 showed fairly high selectivity to Tl(I) over Zn2+, Pb2+, Cu2+, and Cd2+. Therefore, 5S-18C6 should be a proper compound which has the promising potential to be adopted for the complete and selective removal of Tl(I) from wastewater. Further synthesis and adsorption experiments are needed to verify this prediction.
KW - Molecular design
KW - Molecular modeling calculation
KW - Removal
KW - Thallium
KW - Wastewater
UR - http://www.scopus.com/inward/record.url?scp=85055356312&partnerID=8YFLogxK
U2 - 10.1007/s11356-018-3393-0
DO - 10.1007/s11356-018-3393-0
M3 - Article
AN - SCOPUS:85055356312
SN - 0944-1344
VL - 25
SP - 34550
EP - 34558
JO - Environmental Science and Pollution Research
JF - Environmental Science and Pollution Research
IS - 34
ER -