Estudo teórico de sensores químicos seletivos para chumbo com aplicação na análise de resíduos de tiros em armas de fogo

Abstract

Firearms are still the primary instrument for violent deaths in Brazil. Determining the perpetrator of a shooting can be crucial for apprehending the guilty, exonerating the innocent, or understanding the events at a crime scene. Although instrumental techniques do a good job in this regard, the structural reality of most forensic departments in Brazil requires more affordable alternatives. However, efficient and reliable colorimetric tests are lacking in the routine of forensic investigation. This study aims to design and assess the feasibility of different compounds as chemical sensors through Density Functional Theory (DFT) for the qualitative identification of gunshot residues (GSR). Combinations of fluorophore groups with different receptors were studied, aiming for selectivity to lead. Thirteen candidates, divided into four categories, were designed and studied, of which two compounds stood out thermodynamically and in terms of colorimetric properties.