Potential energy surfaces and dynamic study of 4,6-diphenylpyrimidin-2(1H)-one from multicomponent reaction of benzaldehyde, acetophenone and urea

The potential energy surfaces of the 4,6-diphenylpyrimidin-2( 1H )-one from multicomponent reaction of benzaldehyde, acetophenone and urea have been fully explored employing DFT study and in B3LYP/6-311G** method. These analysis has been invoked to reveal the alternations of orbital occupancies and their stabilization energies through some of the critical structures located on the pathways. In this report, seven possible mechanisms for synthesizing of the 4,6-diphenylpyrimidin-2( 1H )-one (2,6-DPPO) have been investigated. The calculations showed that the suggested method has five steps that its initiation step includes by the condensation reaction between acetophenone and aldehyde, and the rate determining state is dehydration in forth step.