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采用密度泛函理论(DFT)方法,在B3LYP/6-31+G*基组水平上研究了CS自由基与小分子自由基反应的过渡态结构和反应机理。应用反应途径的内禀反应坐标(IRC)理论研究了反应沿极小能量途径相互作用分子间结构的变化,确定了反应物、过渡态、中间体和产物之间的联系。同时得出各步反应位垒,分析了反应进行的难易程度。结果表明,CS自由基与3个小分子自由基反应所得产物的结构相似,都是一个3原子的小分子化合物和一个原子。CS自由基与O2自由基的反应是协同反应,一步直接完成,反应较易进行;CS自由基与SO自由基的反应分2步完成;而CS自由基与OH自由基的反应分3步完成,反应相对不易进行。
The density functional theory (DFT) method was used to study the transition state structure and reaction mechanism of free radical reaction with free radicals on the B3LYP / 6-31 + G * basis set. The intrinsic reaction coordinate (IRC) theory of reaction pathway was used to study the intermolecular structure changes of the reaction along the path of the smallest energy, and to determine the relationship between the reactants, transition states, intermediates and products. At the same time, the reaction barrier of each step is obtained, and the difficulty of the reaction is analyzed. The results show that the structure of the product obtained by the reaction of CS with the three small molecules is similar to that of a small molecule of three atoms and one atom. The reaction between CS radical and O2 radical is a synergistic reaction, which can be completed in one step and the reaction proceeds easily. The reaction between CS radical and SO radical is completed in two steps. The reaction between CS radical and OH radical is completed in three steps , The reaction is relatively difficult to carry out.