Computational studies on heterogenization of homogeneous catalyst of iron(III), nickel(II) and copper(II) N,N′-disalicylidene-1,2-phenylenediamine complex

摘要

Density functional theory (DFT) calculations were carried out on iron(III), nickel(II) and copper(II) complexes of N,N′-ethylenebis(salicylimine) both at molecular level (isolated complexes) and encapsulated in a zeolite framework to investigate changes that occur in their geometrical and electronic parameters as well as in their reactivity and stability. The computational results showed that the zeolite encapsulated metal complexes have higher reactivity and less stability as compared to the isolated metal complexes.