Abstract

VIVAS-REYES, Ricardo  and  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.

Keywords : Omega-3 acid; Descriptors of chemical reactivity; DFT calculations.

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