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Understanding the properties of metal complexes is fundamental goal in the development of drugs. However, both from the experimental point of view and theoretical modeling, many difficulties in the simulation and evaluatio of the changes that the metal causes upon complexation still remains. This work presents ab initio computational simulations of Epiisopiloturin complexes with Cu and Zn. We make structural optimizations, simulations of vibrational spectroscopy, NMR and EPR, as well as reactivity studies. We obtain an optimized geometry that corresponds to that of the crystallized form. In addition, the spectroscopic results confirm that the complexes remain intact in solution. Finally, the reactivity studies confirm that the copper complex increases the reactivity of the molecule.

Cálculos <i>ab initio</i> para investigação de propriedades eletrônicas e espectroscópicas de complexos de epiisopiloturina com Cu e Zn