Computational Studies of β-amyrin acetate (C32H52O2) Detected in Methanol Leaf Extract of Chrysophyllum albidium

O.A Ushie, E.E Etim, A.I Onen, C Andrew, U Lawal, G.P Khanal

Abstract


In this work, we report the computational studies of β-amyrin acetate which was reported to be present in the leaf of Chrysophyllum albidium. Computational calculations are here used to optimized the compound and generate parameters of interest such as, van der waals force field, IR frequencies, bond radius, NMR as well as angles and molecular coordinates of the compound. Given the high accuracy of computational techniques to predict properties of systems, reactants etc. with great consistency, there results are acceptable. The experimental results and the computational results when compared were found to be in good agreement and consistent.

Keywords: β-amyrin acetate, Chrysophyllum albidium, characterization, computational.


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Chemical Society of Nigeria