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Abstract:
MNDOC calculations on reactive species are carried out for methylene, cyclobutadiene, benzyne, and [ 18] annulene. Transition states of “allowed” thermal reactions are studied for the 1,2 hydrogen shift in vinylidene, the disrotatory ring opening of cyclopropyl cation, and the conrotatory ring opening of cyclobutene. The MNDOC correlation effects in these examples are discussed and compared with available ab initio results. MNDOC turns out to be superior to MNDO for systems which
show specific correlation effects.
