CAJ | 학술논문

使用Gaussian98程序包,在B3LYP/6-311++G**基组水平上,我们充分地研究了间位吡啶基自由基分解反应的反应机理.过渡态和产物之间的联系用IRC计算.使用经过ZVPE校正后的相对能量构造出了位能面剖面图.用振动模式分析和电子布居分析研究了所有的反应通道以揭示其反应机理,表明该反应的主要产物为3,-4吡啶炔、HCN和丁二炔.
사용Gaussian98정서포,재B3LYP/6-311++G**기조수평상,아문충분지연구료간위필정기자유기분해반응적반응궤리.과도태화산물지간적련계용IRC계산.사용경과ZVPE교정후적상대능량구조출료위능면부면도.용진동모식분석화전자포거분석연구료소유적반응통도이게시기반응궤리,표명해반응적주요산물위3,-4필정결、HCN화정이결.
The decomposition reaction pathways of p-pyridyl radical are investigated extensively with Gaussian 98 package at the B3LYP/6-31 1++G** basis sets. Connections of the transition states and products are confirmed by IRC calculation. With the relative energies after the ZPVE correction, the potential energy surface was drawn. All reaction channels are investigated with the vibrational mode analysis and electron population analysis to reveal the reaction mechanism. 3, 4-pyridyne, HCN and HCCCCH are the principal products.