Two 2-mercaptobenzothiazole derivatives, N,N'-bis-(2-thionobenzothiazolin-3-yl-methyl)-n-dodecylamine (BTBMDA) and N,N-bis-(2-thionobenzothiazolin-3-yl-methyl)-n-octadecylamine (BTBMOA), were synthesized under microwave irradiation. Their inhibition performance for N80 steel in CO2 saturated solution at 90 degrees C were tested by weight loss method and the surface analysis was performed by SEM. The adsorption behavior of two inhibitors at the Fe surface was studied by the molecular dynamics simulation method and the quantum chemistry calculations. Results showed that the two inhibitors could inhibit the corrosion of N80 steel in simulated solution significantly. There were two types of end configurations for two inhibitors at the Fe surface in the molecular dynamics simulation, and the two inhibitors adsorbed at the surface mainly through one of the two types. (c) 2007 Elsevier B.V All rights reserved.