Experimental and Theoretical Studies on Thermal Isomerization Reaction of Methyl 4-(Dimethylamino)-benzenesulfonate in the Crystalline State (INTERFACE SCIENCE-Molecular Aggregates)

Abstract

Solid-state thermal isomerization reaction from methyl 4-(dimethylamino)benzenesulfonate to N, N, Ntrimethylbenzeneaminium- 4-sulfonate has been studied by X-ray diffraction and spectroscopic experiments and ab initio MO calculations. The examination of the experimental results in comparison with the calculated results such as molecular total energies, intramolecular charge distributions, a transition-state structure, intrinsic reaction coordinates and lattice energies has provided us with much essential information to elucidate the process, mechanism and energetics of the reaction.