O. F. Akinyele

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

O. F. Akinyele, T. I. Odiaka & I. A. Adejoro · Chemical Science International Journal · 2016

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 met...

Open access Research Article 10.9734/ACSJ/2016/27275

Theoretical Studies on the Efficiencies of Some Triazolopyrimidine Derivatives as Corrosion Inhibitors of Mild Steel in Acidic Medium Using AM1 and DFT Approach

I. A. Adejoro, F. K. Ojo & O. F. Akinyele · International Research Journal of Pure and Applied Chemistry · 2016

A quantum chemical study of the efficiency of some Triazolopyrimidine derivatives as corrosion inhibitors of mild steel in H2SO4 was investigated. The AM1 semi-empirical method and Density Functional Theory (DFT) at the B3LYP/6-31G* level were used. The calculated quantum chemica...

Open access Research Article 10.9734/IRJPAC/2016/28357