Abstract
A theoretical and experimental study of the acid–base equilibrium of NiIItetraazadinaphtho[14]annulene complex (NiN4CH3) with their corresponding four protonated derived species (NiN4CH3 ) is presented. Geometry optimizations have been carried out at a PM3(tm) semiempirical level, whereas UV-visible transitions have been calculated using the ZINDO/S-CI method parameterized for spectroscopy, and further compared with the experimental spectra. We found very good agreement between the predicted spectrum for the NiN4CH3 complex and the experimental one. Among the protonated NiN4CH3 species, NiN4CH3H2 trans,trans 2+ has the best agreement with experiment. The results have allowed us to identify the conformational characteristics of the protonated structures, for which a trans,trans position of the hydrogen atoms relative to the naphthalene moiety is favored.
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