Molecular Modeling and Computational Studies Of Dimethylpyridino-1,4-η-2-methoxycyclohexa-1,3-DieneIron tricarbonyl Complexes

Computational modeling of X,X-dimethylpyridino-1,4-η-2-methoxy cyclohexa-1,3-diene irontricarbonyl complexes were carried out. The theoretical ground state geometries, electronic, thermodynamic properties and vibrational frequencies were obtained using Semi-empirical PM3 method. The geometries,electronic states, thermodynamic properties and vibrational frequencies are discussed.The formation of these complexes are spontaneous and the results show that all the complexes are thermodynamically stable. 1,4-η-2-methoxycyclohexa-1,3-diene, Geometry optimization, dimethylpyridino, HOMO – LUMO energy gap,