Schiff bases have been synthesized, identified by FTIR and ultraviolet-visible (UVVisible) spectroscopy. The theoretical calculations of Schiff base were studied
through the optimized structures of the Schiff base ligand was obtained by density
functional theory at the B3LYP/6-31G level. Also total energy, heats of formation,
dipole moment, point group, molecular orbital's energy of highest occupied molecular
orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) , energy gaps
(Eg) and ΔG reaction were calculated. Here we suggest the optimized structure for
the studied Schiff base. The theoretical study and based on the results of density
function theory (DFT), L1 possess higher stability state compared with other Schiff
bases studied.
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