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

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.