Propriedades químico-quânticas utilizando o método TFD: uma ferramenta teórica aplicada no estudo de inibidores de corrosão
DOI:
https://doi.org/10.33448/rsd-v9i12.10499Palavras-chave:
Modelagem molecular; Corrosão; Inibidores orgânicos de corrosão.Resumo
A corrosão é um problema mundial que promove um grande impacto econômico, devido aos custos diretos e indiretos, afetando tanto países desenvolvidos quanto os países em desenvolvimento. Diversos métodos são usados na indústria com intuito de evitar e/ou reduzir a taxa de deterioração de materiais metálicos. Os inibidores de corrosão têm sido amplamente utilizados como agentes de tratamento. Inibidores de corrosão são adicionados a meios corrosivos para mitigar a deterioração do metal versus soluções às quais estão expostos; como é sabido, eles são compostos orgânicos contendo grupos polares, como átomos de nitrogênio em sua estrutura molecular, enxofre e/ou oxigênio; compostos heterocíclicos com grupos funcionais polares e ligações duplas. Para o aperfeiçoamento do processo anticorrosivo, novos materiais têm sido investigados experimentalmente e através de cálculos teóricos. O estudo do mecanismo de atuação dos inibidores de corrosão assim como os fatores que influenciam a eficiência de inibição tem sido o alvo de muitos trabalhos teóricos. Entre eles, destacam-se os estudos com baseados na a teoria do funcional da densidade (TFD). O objetivo deste artigo é apresentar uma breve revisão da utilização de cálculos teóricos, destacando o método da Teoria do Funcional de Densidade (TFD) como ferramenta na análise de propriedades das moléculas orgânicas com possíveis aplicações como inibidores de corrosão. Esta revisão apresenta as propriedades eletrônicas e índices de reatividade mais importantes relacionados à eficiência de inibidores de corrosão orgânicos, tais como: as energias dos orbitais de fronteira, diferença de energia (HOMO/LUMO), momento de dipolo, eletronegatividade, potencial químico, dureza, maciez, fração de elétrons transferidos, índice global de eletrofilicidade Além disso, descritores químicos quânticos locais, como carga, função de Fukui e suavidade, também foram explorados. Como conclusão, pode-se considerar que os cálculos DFT fornecem fortes evidências para complementar as investigações experimentais ou mesmo para prever com segurança algumas propriedades experimentalmente desconhecidas relacionadas aos inibidores de corrosão.
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