Abstract
In this study, we synthesized triazole derivatives as chelating agents (3‐(p‐methylphenyl)‐5‐(phenylsulfonyl)‐4H‐1,2,4‐triazoline (MT), 3‐phenyl‐5‐(phenylsulfonyl)‐4H‐1,2,4‐triazoline (PT), and 3‐(p‐fluorophenyl)‐5‐(phenylsulfonyl)‐4H‐1,2,4‐triazoline (FT) to remove Fe++ ions from wastewater in oil field. The effect of synthesized compounds on the removal of iron (II) from iron‐contaminated samples (Lab. design) and an industrial wastewater sample studied using DR5000 UV‐vis spectrophotometer technique. Removal of iron was studied at different concentrations of FeSO4 solution and field sample concentration. In addition, removal of iron (II) was investigated at different times. The performance of the derivative groups (methyl and fluoro) on chelating of Fe++ ions was studied. The prepared compounds show high efficiency in removing the iron ions from the water samples used. The removal efficiency of the title molecules (MT), (PT), and (FT) was investigated using DMol3 (Materials Studio v7.0) based on quantum descriptors such as EHOMO and ELUMO. Mulliken atomic charges distribution and Fukui indices were estimated to verify the local reactive sites of the molecules. The quantum chemical parameters were found to suitable to interpret the performance of the investigated molecules as a chelating agent for Fe++.