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Predicting the efficiencies of 2-mercaptobenzothiazole collectors used as chelating agents in flotation processes: a density-functional study.

Abstract：

:In recent years, several new chelating reagents have been synthesized and tested for their collecting power in sulfide and non-sulfide minerals flotation. Many researchers have indicated that chelating reagents have the advantage of offering better selectivity and specificity as flotation collectors. Therefore, density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) level were performed to investigate the observed activities of 2-mercaptobenzothiazole, 6-methyl-2-mercaptobenzothiazole and 6-methoxy-2-mercaptobenzothiazole as the most popular flotation collectors. The molecular properties and activity relationships were determined by the HOMO localizations, the HOMO energies, Mulliken charges and the electrostatic potentials at the thioamide functional group, which is the key site in the forming efficiency of the collectors studied. It is concluded that these quantities can be used successfully for understanding the collecting abilities of 2-mercaptobenzothiazoles. The results obtained theoretically are consistent with the experimental data reported in the literature.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Yekeler H,Yekeler M

doi

10.1007/s00894-005-0092-9

subject

Has Abstract

pub_date

2006-09-01 00:00:00

pages

763-8

issue

6

eissn

1610-2940

issn

0948-5023

journal_volume

12

pub_type

杂志文章

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