%0 Journal Article %T Synthesis, DFT calculations and catalytic activity in the Biginelli reaction of two hydrazone Cu(II) complexes %J Inorganic Chemistry Research %I Iranian Chemical Society %Z 2538-1865 %A Ghamati, Zahra %A Pordel, Mehdi %A Davoodnia, Abolghasem %A Beyramabadi, S. Ali %D 2022 %\ 07/01/2022 %V 6 %N 1 %P 69-75 %! Synthesis, DFT calculations and catalytic activity in the Biginelli reaction of two hydrazone Cu(II) complexes %K Cu(II) complex %K amino-benzimidazol-hydrazone ligand, DFT, Biginelli reaction %K Catalyst stability %R 10.22036/icr.2022.336558.1127 %X In this work, two Cu(II) complexes containing 5-amino-1-R-1H-benzimidazol-4-yl)(4-chloro)phenylmethanone hydrazones ligands were synthesized and their spectral characterization, DFT calculations, and catalytic activity were reported. New heterocyclic hydrazone ligands were prepared by the reaction of o-amino-ketones with hydrazine hydrate in high yield. Structural assignments of new compounds were based on their microanalytical and spectral data and formula [Cu(L)2(H2O)2](SO4) was suggested for complexes. Moreover, to gain a further insight into the geometry of synthesized complexes, the DFT calculations were carried out at the B3LYP/6-311+G(d,p) level of theory. The catalytic activity of Cu(II) complexes as heterogeneous catalysts were also investigated in the synthesis of biologically active compound 3,4-dihydropyrimidin-2(1H)-one C5 ester, via classical Biginelli reaction followed by trans-esterification reaction. The results confirmed that the current method formed the products at the lower reaction time and high yields, which might as a result of the enhanced reactivity of the reactants on the surface sites of Cu(II) complexes. %U https://www.inorgchemres.org/article_150496_e4a64e721848f3f9e9bff4acfe576d96.pdf