陕西师范大学学报（自然科学版）2013，Vol.41Issue(1)：39-46,8.
臭氧与丙烯酸丁酯反应机理的理论研究
Theoretical study on mechanism of the reaction between ozone and butyl acrylate
摘要
Abstract
The mechanism for the reaction between ozone and butyl acrylate as well as the isomerization of Criegee biradical were investigated at the G3B3//B3LYP/6-31 + G(d,p) level of theory. The geometries, vibrational frequencies of all stationary points involved in the title reaction were calculated at the B3LYP/6-31 + G (d, p) level. Relationships of reactants, intermediates, transition states and products are confirmed by the intrinsic reaction coordinate (IRC) calculations. The calculated results show that the reaction between ozone and butyl acrylate follows Criegee mechanism. Two reaction pathways are found due to presence of the cleavage way of transition states and the pathway of CH2 OO + CH3 CH2 CH2CH2 OC(O)CHO formation,and it is proved that the most favorable pathway is the decomposition of a primary ozonide. Besides, Criegee biradical CH2 OO and CH3CH2CH2CH2 OC(O)CHOO without an α-CHngroup (n = 1,2,3) undergoes ring closure to dioxirane structure and the final products are CH2O2 and CH3CH2CH2CH2OC(O)CHO2 rather than unimolecular isomerization.关键词
丙烯酸丁酯/臭氧化反应/密度泛函理论/反应机理Key words
n-butyl acrylate/ ozonation/ density functional theory(DFT)/ reaction mechanism分类
化学化工引用本文复制引用
田文欣,张越,张田雷,王文亮..臭氧与丙烯酸丁酯反应机理的理论研究[J].陕西师范大学学报（自然科学版）,2013,41(1):39-46,8.基金项目
国家自然科学基金资助项目(20873079). （20873079）
