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.