Synthesis, Characterization, Spectroscopic, DFT and Adsorption of Ca+2 Ion Studies of Monoacetin
Abstract
In this study, theoretical and experimental studies of monoacetin (M-GLA) molecule formed because of the reaction of glycerol and acetic acid were investigated. M-GLA molecule was obtained because of the reaction of acetic acid and glycerin. Characterization of the molecule was performed using IR and UV visible region spectroscopy. M-GLA molecule was optimized and energy and frequency values were calculated using DFT B3LYP method and Gaussian package program using 6-31G(d,p) basis set. In a normal frequency calculation, all frequency values obtained are expected to be positive. All frequency values being positive means that all vibration and rotational movements of the molecule are optimized to a minimum. FT-IR and UV-VIS spectra of M-GLA molecule were compared experimentally and theoretically. In addition, interaction of M-GLA molecule with Ca+2 ion was investigated and binding energy was calculated as -5.42 eV.
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