NCO自由基与O和N反应的理论研究

采用密度泛函和量子化学从头算方法, 对NCO自由基和O, N原子反应的势能面进行了理论研究, 讨论了主要的反应通道. 这两种自由基反应的机理比较类似, 初始都有两种进攻方式. NCO与O的主反应通道是O原子从N端无势垒加合, 经过一低垒过渡态, 得到稳定产物P1(CO+NO), 而对NCO与N反应得到了一完整反应通道和无垒加合产物.

Theoretical Study of the Reaction of NCO Radical with O, N atoms

The potential energy surface of radical-radical reactions between NCO and O,N were investigated theoretically with the density function theory and ab inito method at CCSD(T)/6-311G(d)//B3LYP/6-311G(d)level.The main reaction paths were discussed.The mechanisms of the two reactions are similar,and both have two initial association ways.For the reaction NCO O,the reaction path through which O atom was initially associated with N atom of NCO and then the adduct passed a low barrier to yield product P1(CO NO)is the most favorable path.For the reaction NCO N,one reaction path was found and the initial intermediate complex was obtained by a barrierless process for N-N association.