DFT studies on the mechanism of the Wang reaction for formation of 4-phenylquinazoline

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  • Presentation type: Apresentação de Pôster / Poster Communications
  • Track: Chemical Reactivity
  • Keywords: Reaction Mechanisms; Density Functional Theory; Carbodiimide;

Authors:

  • 1 Universidade de São Paulo

DFT studies on the mechanism of the Wang reaction for formation of 4-phenylquinazoline

Eric Lobato Graef

Universidade de São Paulo

Abstract

DFT study on the formation of 4-phenylquinazoline from carbodiimide and 2-aminobenzophenone in DMSO.

Kinetic and thermodynamic analysis of the Wang reaction from DFT calculations.

Obtention of the Gibbs free energy curve for the Wang reaction from DFT calculations.

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Author

Eric Lobato Graef

Muito obrigado, Jorge!