氯苄经催化双羰基化合成苯丙酮酸的量子化学研究  

A Quantum Chemical Study on the Double Carbonylation onBenzylChloride Catalyzed by Co2(CO)8 Affording to Phenylpyruvic Acid

作　　者：姚煜东[1] 黄柳书[1] 宋启煌[1] 

机构地区：[1]广东工业大学化学工程系

出　　处：《广东工业大学学报》1998年第S1期30-32,37,共4页Journal of Guangdong University of Technology

摘　　要：用ＣＮＤＯ／２的量子化学方法研究了氯苄催化双羰基化合成苯丙酮酸的反应．研究了氯苄原子间化学键的活性以及溶剂、中和剂对反应的影响，并进一步探讨了对位取代基的不同对产物收率的影响．CNDO/2 method has been used to study the reachions of the Double Carbonylation on Benzyl-Choride catalyzed by Co2(CO)8 affording to Phenylpyruvic Acid in this paper.It shows the chemical bond activity between the atoms of Benzyl-Chloride and the influence of solvent and neutralizing agent on the reactions.Also the para-substituent effect is discussed in detail.

关 键 词：CNDO/2法 氯苄 双羰基化 

分 类 号：O621.3[理学—有机化学] O641.121[理学—化学]