Density Functional Theory and Reactivity Parameters of Dimethylpyridino-1-4-?-Cyclohexa-1,3-diene iron tricarbonyl Complexes

We present the density-functional theoretical results of structural, electronics, and Characterization of simulated dimethylpyridino-1-4-?-cyclohexa-1,3-diene iron tricarbonyl complexes using infra-red, Uv-visible and NMR spectroscopy. The chemical concepts treated include frontier orbitals (HOMO/LUMO), chemical potential, global chemical hardness as well as electrophilicity index. Keywords :  Electrophilicity index, Chemical hardness, vibrational analysis, ionization energy, electron affinity