Molecular Simulation of Tricarbonyl (1-4-η-5-exo-NX,X-dimethylpyridino-cyclohexa-1,3-diene) IronComplexes:- A Semi Empirical PM6 Approach

摘要

We report herein the simulation of Tricarbonyl (1-4-η-5-exo-N-X,X-dimethyl pyridino-cyclohexa-1,3-diene) iron complexes that were carried out on the theoretical ground state? geometries, electronic, thermodynamic properties and vibrational frequencies using semi empirical PM6 method. The geometries, electronic states, thermodynamic properties and vibrational frequencies were discussed. The calculated infra red vibrational frequency of all optimized geometries reveal imaginary? frequency values indicating that they are dynamically unstable.