Quantum Chemical Approach to the Adsorption of Mercaptobenzothiazole on Pyrite by the Molecular Orbital Method

Ultraviolet and infrared spectroscopic analyses and the extended lluckel molecular orbital method were applied to determine the electronic and binding states of 2-mercaptobenzothiazole and the adsorption system of 2-mercaptobenzothiazole on pyrite. 2-mercaptobenzothiazole exists rather in thione form than in thiol forru and the two adsorption peaks in solution were assigned to both 7t--?rt* transitions. 2-mercaptobenzothiazole chemically adsorbs on pyrite mainly due to forming the bond between iron (pyrite) and sulphur (2-mercaptobenzothiazole).