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Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe ++ Ions from wastewater in oil field
Author(s) -
Azzam Eid M. S.,
Gad Elshafie A. M.,
AlFahemi Jabir H.
Publication year - 2020
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.3976
Subject(s) - chemistry , chelation , molecule , metal ions in aqueous solution , ion , homo/lumo , nuclear chemistry , inorganic chemistry , organic chemistry
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 FeSO 4 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 E HOMO and E LUMO . 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 ++ .