Serviços Personalizados
Journal
Artigo
Indicadores
- Citado por SciELO
- Acessos
Links relacionados
- Citado por Google
- Similares em SciELO
- Similares em Google
Compartilhar
Revista Colombiana de Química
versão impressa ISSN 0120-2804versão On-line ISSN 2357-3791
Resumo
VIVAS-REYES, Ricardo e ZAPATA, Jhon. THEORETICAL STUDY OF THE REACTIVITY OF CONFORMATIONS AND CONFIGURATIONS OF OMEGA-3 FATTY ACIDS THROUGH DESCRIPTORS OF MOLECULAR REACTIVITY USING THE DENSITY FUNCTIONAL THEORY (DFT). Rev.Colomb.Quim. [online]. 2008, vol.37, n.2, pp.145-160. ISSN 0120-2804.
The reactivity and structural stability of omega-3, alpha-linolenic (ALA), estearidonic (SDA), eicosapentaenoic (EPA) and docosahexaenoic (DHA), was studied from a theoretical point of view using a series of mechanical calculations DFT, using the functional B3LYP together with the calculating basis 6-31G. Through descriptors such as chemical reactivity, molecular electrostatic potential (MEP), Fukui`s function, the overall hardness, global softness and local energy of orbitals HOMO-LUMO, explored some molecular properties of the fatty omega-3 fatty acids, which yielded valuable information about reactive molecular sites and about structural stability of these fatty acids.
Palavras-chave : Omega-3 acid; Descriptors of chemical reactivity; DFT calculations.