| Abstract: | Combined methods of quantum chemistry and molecular mechanics have been used to investigate the structure and energetics of formation of sulfene, and also N-methanesulfonylpyridinium and oxypyridinium halides, which are intermediates in catalytic alkanesulfonylation reactions. The potential energy surface of ion-ion interactions of N-methanesulfonylpyridinium halides has been analyzed. The results have been applied in identifying kinetically indistinguishable mechanisms of general basic and nucleophilic catalysis in processes of alkanesulfonylation of phenols.Institute of Physical Organic Chemistry and Coal Tar Chemistry, Academy of Sciences of the Ukrainian SSR, Donetsk. Donetsk University. Translated from Teoreticheskaya i Eksperimental'naya Khimiya, Vol. 27, No. 2, pp. 159–165, March–April, 1991. Original article submitted November 9, 1989. |
