6-亚甲基环戊二烯酮与氢氰酸反应机理的理论研究  

Theoretical Study on the Mechanism of Reaction of Pentafulvenone with Hydrocyanic Acid

作　　者：潘秀梅[1,2] 刘颖[2] 袁慧娟[2] 李泽生[1] 孙家锺[1] 王荣顺[1] 

机构地区：[1]吉林大学理论化学研究所,理论化学计算国家重点实验室,长春130023 [2]东北师范大学化学学院,功能材料化学研究所

出　　处：《高等学校化学学报》2007年第4期700-703,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20333050)资助.

摘　　要：在MP2/6-311+G//B3LYP/6-311+G计算水平上,讨论了6-亚甲基环戊二烯酮和氢氰酸(HCN)的反应机理,得到了1个络合物,2个中间体,13个过渡态和8个产物.计算结果表明,反应存在两种进攻方式,分别是HCN进攻CO双键和CC双键,这两种进攻方式分别包含两种反应路径.产物之间存在同型和异型的互变异构形式,反应过程中得到的b类酸是最稳定的产物.The reaction mechanism of pentafulvenone with hydrocyanic acid is studied theoretically at the MP2/6-311 ＋ G^＊ ＊//B3LYP/6-311 ＋ G^＊＊ level. We found a complex, two intermediates, thirteen transition states and eight products. Our results show that the reaction has two attacking forms, which are HCN attacking C = 0 double bond and C = C double bond of pentafulvenone. Each kind of attacking form includes two reactive paths. The tautomerizations of the products include two kinds of processes, which are the tautomerizations of the same kind and the different kinds of cyclopentadienyl acetonitrile acids. In the process, the b kind of cyclopentadienyl acetonitrile acids is the most stable products.

关 键 词：6-亚甲基环戊二烯酮 氢氰酸 反应机理 互变异构化 

分 类 号：O641[理学—物理化学]