Cálculos teóricos para elucidação eletrônica de barreiras rotacionais: teoria e aplicações
DOI:
https://doi.org/10.20873/jbb.uft.cemaf.v8n2.bihainPalavras-chave:
cálculos teóricos, efeito estereoeletrônico, EDA, QTAIM, NBOResumo
Cálculos teóricos de estrutura eletrônica são ferramentas da química teórica. Sua importância se estende desde a análises de rotação, hiperconjugação, efeitos estéricos a cálculos de localização de orbitais, nível de energia e interação entre orbitais ligantes e antiligantes. As teorias como Natural Bond Orbital (NBO), Quantum Theory of Atoms in Molecules (QTAIM), e Energetic Decomposition Analysis (EDA), são exemplos de ferramentas teóricas que descrevem a estrutura eletrônica de moléculas e sólidos. Neste contexto o objetivo do artigo foi descrever as abordagens teóricas do NBO, EDA e QTAIM de forma breve com suas aplicações no sistema químico hidrazina e em trabalhos teóricos encontrados na literatura que reforçam a elucidação dos efeitos estereoeletrônicos.
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