Estudo AB Initio dos principais componentes do biocombustível proveniente do óleo de soja.

Abstract

The present work was performed using the computer package Gausian 03, where We tried to show some properties that involve the main molecules of the esters. fatty acids derived from fatty acids in soybean vegetable oil. Were analyzed data obtained in relation to the system energy in kJ / mol, and Mulliken loads on the we are being analyzed. We sought to expose the problem of fossil fuels in environmental impacts. Theoretical analyzes of the ester molecules resulting from the transesterification reaction with methanol using the ab initio method for For these calculations, three base sets were used: Sto-3g, 3-21g and 6-31g, but the results All samples were collected from 6-31g only. The results show in terms of analysis according to that the most stable conformation is the star conformation, and in terms of which prevails in structures is E, rather than Z. Taking into account the of the carbon chain, it causes a disturbance at A1 of C18: 0 relative to C16: 0. The analysis of unsaturation shows a change in some parameters of the molecule. I concluded thus, that the theoretical study of the investigated systems, using as a tool the Gaussian gram 03, satisfied some relevant parameters of chemistry.