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 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⁺⁺.

中文翻译：

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三唑衍生物作为螯合剂去除油田废水中Fe ++离子的实验和理论研究

在这项研究中，我们合成了三唑衍生物作为螯合剂（3-（对甲基苯基）‐5‐（苯磺酰基）‐4H‐1,2,4-三唑啉（MT），3‐苯基‐5‐（苯磺酰基）‐4H 1,2,4-三唑啉（PT）和3-（对氟苯基）-5-（苯磺酰基）-4H-1,2,4-三唑啉（FT）从油田废水中去除Fe ⁺⁺离子。利用DR5000紫外可见分光光度计技术研究了合成化合物对铁污染样品和实验室废水中铁（II）去除的影响，并研究了不同浓度的FeSO ₄溶液中铁的去除此外，还研究了在不同时间去除铁（II）衍生基团（甲基和氟）对Fe ⁺⁺螯合的性能对离子进行了研究。所制备的化合物显示出从所使用的水样品中去除铁离子的高效率。使用DMol3（Materials Studio v7.0），基于诸如E _HOMO和E _LUMO的量子描述符，研究了标题分子（MT），（PT）和（FT）的去除效率。估计了Mulliken原子电荷分布和Fukui指数以验证分子的局部反应位点。发现量子化学参数适合解释被研究分子作为Fe ⁺⁺的螯合剂的性能。