亚硝酸与胞嘧啶直接相互作用机制的理论研究  

A Study on the Mechanism of Direct Interaction Between Nitrous Acid and Cytosine

作　　者：邵军[1] 林宪杰[2] 

机构地区：[1]菏泽医学专科学校基础部,山东菏泽274015 [2]菏泽学院化学与化工系,山东菏泽274030

出　　处：《北京联合大学学报》2011年第1期75-77,共3页Journal of Beijing Union University

摘　　要：探讨亚硝酸与胞嘧啶直接相互作用过程的微观机制,利用DFT方法在B3LYP/6-311G**水平上研究了可能的途径之一,找到了该反应过程的过渡态,并利用IRC方法对反应路径进行了确认。The mechanism of direct interaction between nitrous acid and cytosine was studied by means of DFT method in the level of B3LYP /6-311G＊＊.The transition state of reaction was found and it was confirmed by IRC method.The results show that the direct interaction may take place in a living body.

关 键 词：DFT 亚硝酸 胞嘧啶 过渡态 

分 类 号：TQ02[化学工程]