Theoretical studies of simple organic reactions

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Computational chemistry is a tool that makes possible the resolution of chemical problems by means of the use of chemistry, mathematical calculations, and efficient computer programs based on the molecular theory of quantum mechanics. Quantum chemistry applies the Schrödinger equation to study the behavior of a system consisting of quantum particles subjected to a potential over the time, using the wave function. In this way, we can use the Schrödinger equation to analyze chemical reactions. The Gaussian 09 software package has been the tool used to do the calculations to perform this research work on the study of simple organic reactions.