Theoretical determination of active sites in vanadates with potential insulin-mimetic behavior
Abstract
In the present work we calculate reactivity descriptors for Bis(N,N-dimethyl-biguanidate) oxovanadium IV, Bis(1-oxido-2-pyridonate) oxovanadium IV, Bis(pyrrolidino-N-carbodithioate) oxovanadium IV, Bis(cysteinemethyl ester) oxovanadium IV, at the level of theory B3LYP/6-311G, in order to analyze its reactivity. Descriptors such as ionization energy, hardness, electrophilicity, and Fukui functions were calculated to determine the reactivity of each molecule tested. The calculated global reactivity descriptors suggest that the most reactive molecule is the Bis(pyrrolidino-N-carbodithioate) oxovanadium IV molecule. On the other hand, the values of the Fukui function indicate that in this molecule the most reactive atoms are oxygen, hydrogen and vanadium against nucleophilic, electrophilic and free radical attack, respectively.
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