Comparison of several N-Schiff bases empirical and theoretical values

In this study, empirical data obtained from the literature for the molecular structure of compounds containing a group of Schiff bases were compared with data obtained using theoretical theoretical methods. Gaussian 09 and GaussView 5 were used to support the accuracy of the empirical data for the L1 and N-Schiff bases. A basis set of 6-31G(d,p) was selected for the theoretical calculatations in Gaussian 09 and GaussView 5. The molecular geometry, IR, and NMR spectrums of the N-Schiff bases were theoretically determined using Density Functional Theory (DFT). Molecules' energy, their electrostatic potentials, and both their HOMO and LUMO orbitals were calculated. N-Schiff bases' empirical IR and NMR values were observed to be compatible with the calculated values.