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

I.A. Adejoro, T.I. Odiaka, Akinyele, O.F.


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

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ISSN (Paper)2224-3186 ISSN (Online)2225-0921

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