The Theoretical Study Of The Chlorobenzene Trication's Dissociation PES

The theoretical study of the chlorobenzene tricat ion's dissociation PESPotential energy surfaces of the dissociation of chlorobenzene trication in the ground electronic state producing different fragments have been investigated using the density function B3LYP/6-31+G(d). The results demonstrate that C6H5Cl~3+(1) can decompose through various pathways leading to distinct fragmentation products. 51 transition states structures are found by computation, meanwhile, 50 reactants, intermediates and productions are optimized. The most kinetically favorable channel among these pathways is the dissociation to C6H42+ HCl-(4), the exothermicity and the highest barrier is 111. 124kcal/mol and 14.296kcal/mol, respectively. Among several other pathways, dissociation to C4H3Cl~2+ +C2H2+ (10) has the higher exothermicity which is 145. 859kcal/mol, but the highest barrier for this pathway is 85.849kcal/mol, the same as the pathways leading to C2HCl++2C2H2-(12), C2H2-+H2CCCCHCl2+(15) , C3H2CCCl2++CH3+(23) , HCCCCCHCl2++CH3-(34) , HCCCCHCl2++C2H3+(42) and H2CCCCCl2++ C2H3+(49). These reaction heats are between 106.266kcal/mol and 158.526kcal/mol, the highest reaction barriers are between 60. 929kcal/mol and 86. 29kcal/mol (in comparison with 1). The H-shift reaction pathways with lower exothermicities and lower reaction barriers are computed (see pathway5~8).