The International Institute for Science, Technology and Education (IISTE)
Abstract
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 affinit
