ZrOCl2.8H(2)O on montmorillonite K10: an efficient green catalyst for One-pot synthesis of highly substituted imidazoles under Solvent-Free Conditions: DFT Computational investigation

ZrOCl2.8H(2)O/K10 has been found to be an extremely efficient catalyst for the preparation of synthesis of 2,4,5-trisubstituted and 1,2,4,5-tetra substituted imidazoles in excellent yields. This catalystexhibited remarkable catalytic activity with respect to the reaction time (2-3min), amount of catalyst. Present protocol using ZrOCl2.8H(2)O/K10 as catalyst is convincingly superior to the recently reported methodologies. Density functional theory (DFT) method and B3LYP/6-31G(d,p) level of theory were used to determine some parameters such as vibrational modes, dipole moment (mu), E-HOMO, E-LUMO and gap energy (Delta E) of compounds.