间位吡啶自由基多通道分解反应的反应机理和动力学研究(英文)

Dynamic investigation and reaction mechanism for multi-channel decomposition reactions ofρ-pyridyl radical

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。

The decomposition reaction pathways of p-pyridyl radical are investigated extensively with Gaussian 98 package at the B3LYP/6-311＋＋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.