Abstrakt

Semi-empirical (PM3) studies of new pyridino-1-4-n-2- methoxycyclohexa-1,3-diene iron tricarbonyl complexes

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

Theoretical studies on the geometries, electronic states, thermodynamic parameters and vibrational frequencies of new pyridino-1,4-ç-2- methoxycyclohexa-1,3-diene complexes were carried out. The theoretical ground state geometries electronic structure, thermodynamic properties and vibrational frequencies were obtaianed using PM3 method. The geometries,electronic states, thermodynamic properties and vibrational frequencies are discussed. The results show that all the complexes studied are thermodnamically stable.