Theoretical study of the complexassion of bivalent ions: Mg 2+ , Zn 2+ , Cu 2+ and Fe 2+ by 4-hydroxy-3-(1-phenylpropyl)
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ORIGINAL PAPER
Theoretical study of the complexassion of bivalent ions: Mg2+, Zn2+, Cu2+ and Fe2+ by 4‑hydroxy‑3‑(1‑phenylpropyl)‑2H‑chromen‑2‑on e(HPCO), 4‑hydroxy‑3‑(3‑oxo‑1‑phenylbutyl)‑2H‑chromen‑2‑one(H OCO) and 4‑hydroy‑6‑(1‑phenylbutan‑2‑yl)‑3‑(1‑phenylpropyl)‑2H ‑pyran‑2‑one(HPPO) in water and in ethanol Joseph Temga1 · Jean‑Bosco Tchatchueng2 Received: 5 February 2020 / Accepted: 24 September 2020 © Iranian Chemical Society 2020
Abstract Trace elements ensure the proper functioning of enzymes. Their theoretical study of complexassion shows that: Iron II is not chelated. Mg2+ , Zn2+ and Cu2+ are chelated by HPCO and HOCO. And HPPO chelates only the Mg2+ and Zn2+ . Some of the chelates have become diphenols or are assisting in the modification of the chelating structure. The two solvents influ‑ ence the interaction of HPCO, of HOCO and of HPPO with the metals: Fe2+ , Mg2+ , Zn2+ and Cu2+ . The transform certain monovalent bonds into divalent bonds and vice versa, or promote or prevent the metal from integrating the structure of the ligand. And NBO calculations show that the donor atoms yield their charge by half or entirely equal to the metal as a func‑ tion of bond number: monovalent or divalent bond. Keywords DFT · Solvent · Ions: Mg2+ , Zn2+ , Cu2+ , Fe2+ and HPCO, HOCO and HPPO
Introduction Metals, depending on their amount in a medium, are called either heavy metals or trace elements. The heavy ones are lead, cadmium, chromium, etc. They are toxic and often contaminate the soil or water. For this purpose, sawdust and wood bark are used for the detoxification of soil or con‑ taminated water [1–5]. In contact with these metals, they absorb them or the trace elements. They exist in low dose in the medium. Their quantity does not exceed 1 mg/kg of body weight. Otherwise, they are toxic. The trace elements are: magnesium, zinc, copper, iodine, selenium, chromium, fluorine, etc. [6].
* Joseph Temga [email protected] 1
Department of Physics, Faculty of Science, The University of Ngaoundere, P. O. Box 454, Ngaoundere, Cameroon
Department of Applied Chemistry, National Advanced School of Agro‑Industrial Sciences (ENSAI), The University of Ngaoundere, P. O. Box 455, Ngaoundere, Cameroon
2
Among the trace elements, iron, copper, zinc, selenium, chromium, molybdenum, fluorine and iodine are essential trace elements at risk of deficiency in humans. Manganese, silicon, vanadium, nickel and tin are rather trace elements with a low risk of deficiency in humans [7–9]. They constitute a big important factor in biology and nutrition. They ensure the proper functioning of enzymes, hormonology and immunology. Also, they have a specific‑ ity of causing a major disorder in the body, when their dose provided by the food is less than 1 mg/kg of body weight. Or an absence of one of them causes an anomaly. In short, they play the role of catalysis and contribute to the hormonal message. Indeed, they never appear in the free ion state in the body. But, they are absorbed, transported, stored a
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