Abstract
The solvent effect has been studied at the PBEO/CEP-121G level of theory on different intramolecular and intermolecular density functional global reactivity indexes for a set of substituted nickel phthalocyanines (NiPc(X) n ; X is the substituent). For all the indexes analyzed, we found that solvent plays a nonnegligible role: in some molecules it induces a stabilization, while in others it has a destabilizing effect. However, we also found along the whole set of NiPc(X) n molecules that the presence of the solvent leads to the same overall trend obtained in the gas phase. To rationalize the behavior of the set NiPc(X) n , we also did an analysis of the partial energy contributions to the total energy considering the environment variable given by the solvent and the chemical variable given by the substituent.
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