摘要
主要采用密度泛函理论(DFT)方法,在B3LYP/6-31++G(d,p)水平上,优化了氰酸、异氰酸的结构,分别得到氰酸的能量为-168.69356 a.u,异氰酸的能量为-168.73227 a.u,并对过渡态进行了反应的内禀反应曲线IRC计算。计算结果表明氰酸、异氰酸的异构化反应易于进行,反应以生成异氰酸为主,而且这个反应是一个典型的氢迁移反应。
The Density Function Theory（DFT）method are employed to study the geometries of the cyanic acid and isocyanic acid on the base of B3LYP/6-31＋＋G（d,p）in the paper.The cyanic acid and isocyanic acid can be obtained,whose energies are -168.69356 a.u and-168.73227 a.u respectively.The transition state of the reaction is calculated by IRC.The results show that the isomerization of the cyanic acid and isocyanic acid is easy to process,and the main product is isocyanic acid.While the reaction is a hydrogen abstraction reaction.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2008年第3期306-308,共3页
Computers and Applied Chemistry
关键词
氰酸
异氰酸
过渡态
IRC
cyanic acid
isocyanic acid
transition state
IRC
