ARAUJO, J. A.; http://lattes.cnpq.br/4427389205266642; ARAÚJO, José Agripino de.
Resumo:
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.
