THE RESULTS OF QUANTUM CHEMICAL CALCULATIONS OF THE REACTIVITY OF CATIONITE OBTAINED ON THE BASIS OF THIOCARBAMIDE, FORMALDEHYDE, CITRIC ACID
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Abstract
Currently, it is rapidly developing in the heat and nuclear power plants, chemical production, radio engineering and electrical engineering industries , mechanical engineering, IES, AES, food and pharmaceutical industries. Therefore, the demand for cationites is growing homon. In obtaining cationites that selectively affect the world, produce a tescor and an express complex, research work has been carried out aimed at immobilizing cationites containing nitrogen and sulfur into organic polymer and mineral matrices. In this work, effective cationite synthesis to purify effluents from harmful and heavy metals and quantum-chemical computational applications of reactivity of a Thiocarbamide, formalin, and vino acid-based cationite molecule via Avogadro, Hyper Chem 8.01, Asselrys MS Modeling 3.0.1 limited Semi-empirical (UHF) method, semi-empirical AM1 using SCF-MO, MNDO, PM3, RM1, and MINDO3 method with Intel Pro Pentium 1.40 GGs computer calculations were made. The results suggest that cationite synthesized in the presence of thiocarbamide, formalin , and citric acid has a high sorption capacity and can be seen to be effective primarily for Cu2+, Ni2+, Zn2+ ions.
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