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 aim of present studies is to focus on the structural optimization and calculated the thermodynamic parameters of some N-acyl dihydropyrimidinones by using density functional theory (DFT). The collected data showed that the substitution on the aryl ring can be effective on the thermodynamic properties. Furthermore, in this work we investigated the regionselective of N-acylation of some 3,4- dihydropyrimidininones by DFT methods

N-acylation, DFT, region-seletive, 3,4-dihydropyrimidinone