title: Density functional theory study of selective deacylation of aromatic acetate in the presence of aliphatic acetate under ammonium acetate mediated conditions.
abstract: Aromatic acetates can be selectively deprotected in the presence of aliphatic acetates under ammonium acetate mediated condition. B3LYP/6-31++G** level of theory was demonstrated to be successfully used to model the relative reaction rates for deacylation reactions for aliphatic and aromatic ester systems. On the basis of the mechanistic studies, acetate anion is most likely to be the active catalyst for the ester deacylation reactions under ammonium acetate mediated condition.
authors: Engineering & Process Sciences R&D and ‡Analytical Technology Center, The Dow Chemical Company , Midland, Michigan 48674, United States.
authors: Shijing
authors: S
authors: Xia
authors: Haoyu
authors: H
authors: Zhang
mesh_terms: D000085:Acetates / Q000737:chemistry*; D000215:Acylation; D002384:Catalysis; D015394:Molecular Structure
chemical_list: D000085:Acetates; C018824:ammonium acetate