Employing the Fukui function for study on the photo induced electron transfer mechanism in dihydropyrimidines

Tautomeric mixtures of 4-aryl substituted 5-acetyl-2-methoxydihydropyrimidines undergo oxidation by exposing to the UV-light under formation of sole pyrimidines. The application of reactivity parameters derived from density functional theory in a local sense, in particular the softness and Fukui function, to interpret and predict the photo induced electron transfer mechanisms of some dihydropyrimidines derivatives reactions has been discussed. Local softness is shown to be successful in determining the site-selectivity and regiochemistry and can be used as an alternative to the traditional frontier orbital theory

کلیدواژه ها:

Fukui Function ، Local sense ، Softness ، 5-acetyl-2-methoxydihy dropyrimidines ، mechanism ، photo induced electron transfer