AB-INITIO CALCULATIONS ON THE REACTION OF THE CHLOROBENZENE RADICAL-CATION WITH AMMONIA

Ab initio electronic structure calculations were used to investigate t he nucleophilic substitution reaction of the chlorobenzene radical cat ion with ammonia. The best results were obtained with the 6-31G basis set at the MP2 level of theory. The calculated energies and the optim ized geometries are given for the reaction intermediates along the rea ction coordinate. The theoretical value for the reaction enthalpy is c ompared with thermochemical data.