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).