The two hydrogen transfer dissociation channels of nicotine molecule in the gas phase

Two possible dissociation channels accompanied with hydrogen transfer between the three functional groups of nicotine are investigated using CBS-4M method based on geometry and ZPE calculation of UB3LYP/6-31+G(d,p). The results indicate that the dissociation of C12-N11 bond contains multiple-step reaction process with three transition states. By comparing different dissociation channels, the lowest energy path of the dissociation between the functional groups of nicotine molecule under the isolated condition is the dissociation path of C5-C7 bond accompanied with intramolecular hydrogen transfer.