Estudo teórico do composto N-Phenyl-1-Naphthylamine utilizando DFT para a dosimetria de radiação por EPR

Abstract

The use of theoretical methods such as DFT for research of new materials for dosimetry, not tested for application in the technique of Electronic Paramagnetic Resonance (EPR) is scarce. With great potential for application in various areas, such as medical and industrial, works have been published exploring the improvement of materials in use. In this work, a theoretical study of the compound N-Phenyl-1-Naphthylamine is carried out to identify characteristics that allow its application to dosimetry by the EPR technique. Theoretical computational methods such as the ab initio and the DFT Functional Theory (DFT) were used to perform electronic structure calculations for the reference molecules, phenol and quercetin, and the study molecule, N-Phenyl-1-Naphthylamine. The electronic structure calculations are performed using base sets, B3LYP/6-31++(d) and B3LYP/6-311+(d,p), were chosen because they provide values that coincide with experimental results, the base set B3LYP/6-311+(d,p) gives better values. N-Phenyl-1-Naphthylamine electronic structure computations provide the total energy value, allowing you to find the total energy of the compound and the total energy with radical formation. Binding dissociation energy (BDE) was 74.29 and 77.27 kcal/mol for the respective base sets, B3LYP/6-31++(d) and B3LYP/6-311+(d,p), the values are low, characterizing the antioxidant activity of the compound in lubricating oils and rubber articles, the low values indicate that the energy difference between the compound and its structure with the radical is small, giving indications of stability of the N-Phenyl-1-Naphthylamine when radical formation occurs.