Theoretical Study On The Mechanisms Of Reactions Of Isocyanic Acid (HNCO) And Isothiocyanic Acid (HNCS) With Ethylene Radical And Halogenated Ethylene Radical

In the first section of this thesis, the mechanisms of reactions of isocyanic acid (HNCO) and isothiocyanic acid (HNCS) with ethylene radical and its ramification radical has been studied by the quantum-chemical calculation programs with big basis sets at the room temperatures. In this section, we study the following three reaction systems:1. Reaction of the isocyanic acid (HNCO) and isothiocyanic acid (HNCS) with ethylene radical;2. Reaction of the isocyanic acid (HNCO) and isothiocyanic acid (HNCS) with fluorined ethylene radical;3. Reaction of the isocyanic acid (HNCO) and isothiocyanic acid (HNCS) with chloridized ethylene radical.We optimize the geometries of all stationary points in the systems by using density functional theory (DFT) B3LYP method. Our purpose of this study is to make clear the complex processes of reactions involving the isocyanic acid and isothiocyanic acid and to find out the main channels and the main products. It is theoretically helpful for the experimental...