Experimental and Theoretical Study on One-pot, Synthesis of Some 4-Aryl-1,3,4,6,7,8-hexahydroquinazolin-2,5(1H,6H)-diones Derivatives (HHQs) using Nano K3AlF6

A one-pot three-component procedure has been developed for the synthesis of 4-Aryl-1,3,4,6,7,8-hexahydroquinazolin-2,5(1H,6H)-diones  derivatives  (HHQs)  using  urea,  1,3-cyclohexadione  and aryl aldehydes in acetonitrile at room temperature and at the presence of catalytic amounts of Nano K3AlF6. Synthesis  of  these  new  Biginelli-type  products  (HHQs)  requires a  very  mild  reaction conditions. This reaction may be considered as a complementary to the classical Biginelli synthesis. A  mechanism  was  proposed  for  this  reaction.  The  zeta  potential  changes  of  K3AlF6, K3AlF6@benzaldehyde,  K3AlF6@1,3-cyclohexadiones  and  K3AlF6@urea  in  acetonitrile  related  to this  mechanism  were  reported.  These  products  were  characterized  by  FT-IR,  UV/Vis,  Mass,1HNMR and 13C NMR spectra. Nano catalyst was also characterized by FT-IR, XRD, XRF, SEM and TEM methods. This catalyst is easily prepared and also is stable, reusable and efficiently used under reaction conditions. The structures of synthesized molecules were studied using a density functional theoretical (DFT) method and second order perturbation theory analysis of Fock matrix with NBO basis. Furthermore, the solvation Gibbs energies and the electronic properties of these compounds in water and ethanol were studied.