Russian Journal of Non-Ferrous Metals

, Volume 59, Issue 1, pp 1–5 | Cite as

Quantum-Chemical Substantiation of Properties of a Bioreagent Oxidizing Nonferrous Metal Sulfides

  • Zheng Zhihong
  • L. N. Krylova
  • P. M. Solozhenkin
Mineral Processing of Nonferrous Metals


A structural formula and quantum-chemical characteristics of the most energetically probable stable conformation of a bioreagent molecule, which is formed upon oxidizing iron(II) ions by Acidithiobacillus ferrooxidans autotrophic mesophilic iron-oxidizing bacteria in a sulfuric acid solution consisting of iron(III) ions and three acidic residues of glucuronic acid, are determined. The bioreagent oxidant is widely applied in industry for leaching metals from sulfide ores of nonferrous metals and concentrates of concentration. Quantum- chemical characteristics of the bioreagent molecule are analyzed in comparison with anhydrous iron(III) sulfate, which is also used in hydrometallurgy as an oxidant. To investigate the structure and quantum- chemical characteristics, the molecular computer simulation method, the theory of boundary molecular orbitals, and the Pearson principle are used. It is established that the most energetically probable stable conformation of the bioreagent molecule contains acidic residue of glucuronic acid with a noncyclic structure. According to the results of investigations, the bioreagent is referred to more rigid Lewis acid (the electron acceptor) than Fe2(SO4)3. The bioreagent molecule is less polarized and has lower absolute electronegativity and a twofold larger volume. The theoretical substantiation of the larger persistence of primary sulfides (pyrite, pentlandite, and chalcopyrite) relative to secondary minerals (pyrrhotine, chalcosine, and covellite) is proposed based on calculated values of boundary molecular orbitals; absolute rigidity; and the electronegativity of iron, copper, and nickel sulfides. Characteristics determining the interaction efficiency (volume, heat of formation, steric energy and its components, total energy, etc.) of the bioreagent are multiply larger than for Fe2(SO4)3. The larger oxidative activity of the bioreagent relative to Fe2(SO4)3 can be substantiated by a higher partial charge of the iron atom and a longer bond length between the atoms, the lower energy of the lowest free molecular orbital, and increased degree of the charge transfer during the bioreagent interaction with sulfide minerals.


iron-oxidizing microorganisms biooxidation bioreagent molecular modeling quantum-chemical characteristics oxidative activity iron(III) sulfate partial atomic charge energy of boundary orbitals metal sulfides degree of charge transfer 


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© Allerton Press, Inc. 2018

Authors and Affiliations

  • Zheng Zhihong
    • 1
  • L. N. Krylova
    • 2
  • P. M. Solozhenkin
    • 3
  1. 1.East China University of TechnologyNanchang, Jiangxi ProvinceChina
  2. 2.National University of Science and Technology “MISiS”MoscowRussia
  3. 3.Institute of Comprehensive Exploitation of Mineral ResourcesRussian Academy of SciencesMoscowRussia

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