How Does Boron Is Adsorbed by D-glucamine: A Density Functional Theory Study

In this study, we carried out a molecular scale analysis of boron adsorption by density functional theory (DFT) computations.All 30 species of boron bonding D-glucamine which is an adsorption site model was considered. Moreover, A total of 24 bis-D-glucamine adsorption site including the five- and the six-membered chelate ring was calculated. The value of ΔH and ΔG regarded boron adsorption reaction was obtained by PW6B95-D3ATM/ma-def2-TZVP//PBE0/6-31+G(d,p) level of theory with the SMD solvation energy. Moreover, 11B NMR chemical shift was also computed to compare the experimental results.Our computational results were concluded that the adsorption of boron was achieved by two D-glucamine groups. The boron adsorbed species has four five-membered chelate ring for two boron. The predicted 11B NMR chemical shift of the species matched with the experimental value. The adsorption of boron by the bis-D-glucamine site is endothermic reaction despite adsorption that means driven force of the reaction is entropy. These results suggested that there is a possibility of improvement in boron adsorption by design of adsorption functional group.Graphical abstract

Source: Computational and Theoretical Chemistry - January 11, 2019 Category: Chemistry Source Type: research