A computational study on etherification mechanism of 4,5 - dihydroxy - 1,3 -bis (hydroxymethyl) imidazolidin - 2 - one with primary alcohols in acidic and parched condition

Abstract

Etherification mechanism of 4,5-dihydroxy-1,3-bis (hydroxymethyl) imidazolidin-2-one (DMDHEU) with primary alcohols in acidic and parched condition were investigated by using density functional theory combined with comparision and reference to results of experiment and spectral analysis. Geometry and energy of reactants, products, actived complexes and carbocation intermediate were optimized at B3LYP/6-311g(d,p) level. Energy level diagram is compatible with type of cation -molecule reaction. Reactants and products form actived complexes with H+ and water, in this state H+ is occupied by both alcohol and water or ether and water. This state has lower energy level compared to both of the following cases: H+ is only occupied by water; and H+ is only occupied by the product or reactant. Computational results indicate that the etherification reaction

Modification of Lignocellulosic Materials with a Mixture of m-DMDHEU/Choline Chloride to Remove CrO42–, NO3–, and H2AsO4– in Aqueous Solution

“…To the best of our knowledge, up to now the usage of cross-link bridge m -DMDHEU to connect CC to hydroxyl −OH groups of the cellulose chain in the treatment of groundwater have been not reported before (Figure ). According to our quantum computational results, self-polymerization level of m -DMDHEU molecules is lower than other urea cross-link molecules, therefore the performance of the cross-link reaction will be higher . In this study, the mixture of m -DMDHEU/CC was used to modify three kinds of lignocellulosic materials containing different lignin contents and then applied to remove CrO 4 2– , NO 3 – , and H 2 AsO 4 – anions in aqueous solution.…”

“…According to our quantum computational results, self-polymerization level of m -DMDHEU molecules is lower than other urea cross-link molecules, therefore the performance of the cross-link reaction will be higher. 23 In this study, the mixture of m -DMDHEU/CC was used to modify three kinds of lignocellulosic materials containing different lignin contents and then applied to remove CrO 4 2– , NO 3 – , and H 2 AsO 4 – anions in aqueous solution.…”