title: Donator acceptor map for carotenoids, melatonin and vitamins.
abstract: Bright yellow and red colors in animals and plants are assumed to be caused by carotenoids (CAR). In animals, these pigments are deposited in scales, skin and feathers. Together with other naturally occurring and colorless substances such as melatonin and vitamins, they are considered antioxidants due to their free-radical-scavenging properties. However, it would be better to refer to them as "antiradicals", an action that can take place either donating or accepting electrons. In this work we present quantum chemical calculations for several CAR and some colorless antioxidants, such as melatonin and vitamins A, C and E. The antiradical capacity of these substances is determined using vertical ionization energy (I), electron affinity (A), the electrodonating power (omega(-)) and the electroaccepting power (omega(+)). Using fluor and sodium as references, electron acceptance (R(a)) and electron donation (R(d)) indexes are defined. A plot of R(d) vs R(a) provides a donator acceptor map (DAM) useful to classify any substance regarding its electron donating-accepting capability. Using this DAM, a qualitative comparison among all the studied compounds is presented. According to R(d) values, vitamin E is the most effective antiradical in terms of its electron donor capacity, while the most effective antiradical in terms of its electron acceptor capacity, R(a), is astaxanthin, the reddest CAR. These results may be helpful for understanding the role played by naturally occurring pigments, acting as radical scavengers either donating or accepting electrons.
authors: Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Circuito Interior, S N, Ciudad Universitaria, P. O. Box 70-360, Coyoacan, 04510, Mexico. martina@iim.unam.mx
authors: Ana
authors: A
authors: Martínez
authors: Miguel A
authors: MA
authors: Rodríguez-Gironés
authors: Andrés
authors: A
authors: Barbosa
authors: Miguel
authors: M
authors: Costas
mesh_terms: D000818:Animals; D002338:Carotenoids / Q000737:chemistry*; D004579:Electron Transport; D004583:Electrons; D016166:Free Radical Scavengers / Q000737:chemistry*; D008550:Melatonin / Q000737:chemistry*; D011789:Quantum Theory; D014815:Vitamins / Q000737:chemistry*
chemical_list: D016166:Free Radical Scavengers; D014815:Vitamins; D002338:Carotenoids; D008550:Melatonin