中文摘要：

乙酰丙酸乙酯与苯甲醛的反应是碱催化条件下碳负离子的亲核加成反应,利用特殊的反应区域选择性可以合成不同结构的不饱和酮、羧酸或酮酸等重要的有机化合物.采用密度泛函量化计算方法（DFT）中的B3LYP方法在6-31G水平上,从反应中间体及产物的几何结构、能量、电荷密度等方面对该反应的区域选择性进行了理论研究;通过考察反应条件对实验结果的影响,对其反应的区域选择性进行了实验研究.研究结果表明：理论研究结果很好地解释了实验所得反应区域选择性的规律,即反应的主产物1a收率最高可达92%.

英文摘要：

The reaction of ethyl levulinate and benzaldehyde is a nucleophilic addition reaction with the catalysis of alkali.The unsaturated ketones,carboxylic acids and other organic compounds were obtained by using its special regional selection.The regional selection of thereaction was investigated by density functional theory at B3LYP/6-31G level.The experimental research was performed for nucleophilic addition reaction’s regional selection of benzaldehyde and ethyl levulinate by the influence on the reaction concentration.This reaction’s regional selection rule is obtained and is agreed with the experimental ones largely.