Comparison between investigational IR and crystallographic data with computational chemistry tools as validation of the methods

Abstract

Computational tools, specifically molecular mechanical force field (MM+) and semiempirical (PM3) and density functional methods (DFT) are applied to sets of schiff bases and their complexes. The results are compared with experimental data. It is also found that the simulated IR spectra are in consistence with the experimental data. Copyright © 2010 U. C. Abdul Jaleel et al.