INVESTIGAÇÃO QUÍMICA: A ESPECTROSCOPIA E A COMPUTAÇÃO COMO ALIADAS NA IDENTIFICAÇÃO ESTRUTURAL DE COMPOSTOS ORGÂNICOS

• DOI: 10.22533/at.ed.0922310103

• Palavras-chave: Identificação estrutural, espectroscopia, química computacional, cálculos teóricos, métodos estatísticos.

• Keywords: Structural identification, spectroscopy, computational chemistry, theoretical calculations, statistical methods.

• Abstract: This chapter describes the role of computational chemistry in the structural identification of organic compounds. An analogy between criminal and scientific investigations is made to explain the computational tools used by chemists to succeed in their research. Spectroscopy, theoretical calculations, the main computational methods, statistical analysis will be shown, in addition to a brief journey into the world of quantum chemistry, the basis for investigation through molecular modeling. More recent research on structural elucidation involving analysis of spectroscopic data with the aid of theoretical calculations performed at the Universidade Federal de Viçosa will be presented.