Samaneh Bahadori - Department chemistry, Science and Research Branch, Islamic Azad University, Iran
Asadollah Farhadi - Faculty of Science, Petroleum University of Technology, Ahwaz ۸۱۹۶۱-۴۴۴۴۱, Iran;

The region-selectivity of some N-acyl-dihydroyrimidin-2(1H)-ones reactions are studied within a density functional framework with B3LYP/8-31G** level. Inall considered reactions, with no exception, the main products have lower electrophilicity values than the minor isomers. Therefore the minimum electrophilicityprinciple (MEP) correctly predicts the most stable stereoisomer of the reaction. MEP data show that the N3-acyl-dihydropyrimidi-2(1H)-ones (N3-DHPMs)isomer is more stable than the N1-DHPMs which are supported by the experimental data. Howbeit, the maximum hardness principles (MHP) successfully predict the minor N1-acyl-dihydropyrimidin-2(1H)- ones products of these reactions (N1-DHPMs).

minimum electrophilicity principle (MEP),N-acyl-dihydropyrimidinones, maximum hardness principles (MHP)