Authors: Ricardo Gobato
The present work describes the equilibrium configuration of the caramboxin molecule studied using the Hartree-Fock (HF) and Density functional theory (DFT) calculations. With the DFT calculations, the total energy for the singlet state of caramboxin molecule has been estimated to be -933.3870701 a.u. Furthermore, the binding energy of the caramboxin molecule has been estimated to be 171.636 kJ/mol. The carambola or star fruit is a fruit used for human consumption in juices, desserts, pastries, custards, jellies, or even in natural consumption. Recent research indicates that it has great toxicity for people with kidney failure, and may even lead to death. Experiments demonstrated that it has glutamatergic effects, which means that it affects the function of the neurotransmitter glutamate, thus explaining the neurological effects. Our calculations indicate that the main active sites in carambox are the -OH (alcohols) groups, and the two carboxyl (-COOH) groups.
Comments: 9 Pages. PJSE, v.3, n.1. 1-9 (2017). Parana Journal of Science and Education.
[v1] 2017-01-23 21:19:17
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