QUANTUM-CHEMICAL STUDY OF THE INTRAMOLECULAR TRANSFER OF HYDROGEN IN O-METHYLACETOPHENONE AND 1-ALKYLANTHRAQUINONES

The geometries and formation enthalpies of reagents, products, and tri plet intermediates in the reaction of photoenolization of o-methylacet ophenone and 1-methylanthroquinone are calculated by semiempirical qua ntum chemical methods. It is shown that the triplet intermediate is a triplet sigma pi-biradical. The geometries and formation enthalpies of the transition state of the thermal transfer of the hydrogen atom in 9-hydroxy-1,10-anthroquinone-1-methide are calculated. The MNDO semiem pirical methods give significantly exaggerated activation enthalpies i n the thermal transfer of the hydrogen atom.