Quantum chemical calculation on the desulphurization reactivities of heterocyclic compounds. X. Ma et al. Energy and Fuels, January--February 1995, 9(1), 33--37.

The relative reactivities of sulphur-containing compounds were correlated with their electronic parameters estimated by molecular orbital calculations. Two hydrodesulphurization routes were considered and the relative reactivities of the compounds were correlated with the electron density of the S atom to be directly eliminated and with the bond order of the unsaturated bond to be hydrogenated prior to desulphurization. The calculations make it possible to design reaction schemes for the most efficient hydrodesulphurization. 19 refs.