A Quantum Chemistry Study on the Electronic Structure of Mercapto Flotation Reagents and Its Coordination with Metal Ions

Abstract

Abstract: The electronic structure of mercapto flotation reagents MBT, MBO, MBMwas calculated by use of a quantum chemistry program package, MOAN. As a results, the experiment factors for the stability of isomers of these flotation reagents were explained: the activity site and the role played by benzene ring were discussed and some reasons for that N, O, Son pentahetero ring do not act as a reaction site when coordinating with M(Ⅱ) were also found. Furthermore, the interactions between species above and Pb(Ⅱ), Zn(Ⅱ) as well as some of transition metal ions, Pt(Ⅱ), Fe(Ⅱ), Cu(Ⅱ), were also calculated and discussed here.

Key words: Mercapto flotation reagent, Thionone, Thiol, Quantum chemistry Calculation

CLC Number:

TD952

TrendMD:

YANG Gang, LONG Xiang-Yun . A Quantum Chemistry Study on the Electronic Structure of Mercapto Flotation Reagents and Its Coordination with Metal Ions[J]. Chem. J. Chinese Universities, 2001, 22(1): 86.

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A Quantum Chemistry Study on the Electronic Structure of Mercapto Flotation Reagents and Its Coordination with Metal Ions

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