Previous: Introduction Next: Results and Discussion Up: Ext. Abst.

Method of calculation

The geometry of reactants and the corresponding HOMO energies were calculated using semiempirical methods, AM1 and PM3 from the MOPAC 7.0 program and ab initio calculations at HF and B3LYP levels of theory with the 6-31G** basis set, using the Gaussian-98 suite of programs.

The ionization potential (I.P.) of the chloroethenes was also obtained at the same levels of calculation noting that the PM3 method agrees better with the experimental values. The rate constant values considered were an average between those obtained in our laboratory and those taken the from literature [3] using different experimental methods.