In the last decades, the development of the atmospheric ionization techniques increasing the mass spectrometry, principally at characterization and structural elucidation of high-molecular weight compounds. The occurrence of spray ionization was the responsible to overcome at applications and studies of mass spectrometry, where the electrospray ionization is the most versatile among the ionization sources.The electrolytic character of electrospray source allows obtaining ions by three different chemical processes: i) acid-base; ii) redox and, iii) metal complexation. These processes will occur through several factors which can be related to ionization source and thermochemical parameters of analyte.The notable progress of experimental analyses, computational data and the integration between several areas of chemical applications have been stimulated the use of theoretical chemistry at gas-phase studies. The computational chemistry can furnish a quantitative understanding of the structure and energy to possible ions during the ionization process. For this reason, the synergism between the concepts from quantum chemistry can help the mass spectrometry analysis. The main purpose of this project is applying the several quantum mechanic models to obtain the thermochemical parameters which can be related to phenomena of the mass spectrometry studies of 1,4-naphthoquinone derivatives. The experimental results will be corroborate by using of the thermochemical computational approach.
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