【摘要】 氯自由基与吡啶分子发生夺氢反应生成 2 -氯吡啶、 3-氯吡啶和 4 -氯吡啶等不同产物主要由两个连续的基元反应组成 .研究了生成不同氯代产物的每一个基元反应过渡态 ,计算比较了不同反应路径活化能的高低 ,结果表明 ,不同产物以生成 2 -氯吡啶的活化能最低 ,生成 2 -氯吡啶两个连续基元反应的活化能分别为8.33k J/mol和 1 .5 1 k J/mol,反应优先生成 2 -氯吡啶 ,并对邻位反应路径进行了键级、净电荷密度和 IRC解析 .更多还原

【Abstract】 ion hydrogen mechanism of pyridine reacted with chlorine radical consists of two elementary reactions. Both elementary reactions were studied of leading to three chlorinated products, searching for the TS location, calculating and comparing the activation barriers. The result show that the activation barrier of leading to 2-chloropyridine was the lowest of the three paths, the activation barriers of the two consequent elementary reactions were 8.33 and 1.51 kJ/mol, respectively, so 2-chloropyridine was the prior product. And the bond order, the net charge and IRC along ortho-path were also analyzed.更多还原