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氯与羟亚甲基自由基反应的理论研究

Wen WANG

Journal of Zaozhuang University（2007）

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Abstract
用密度泛函理论方法对C l与CH2OH自由基的反应机理进行了理论研究,在B3LYP/6-311++G(d,p)水平上计算了各驻点物种的构型参数、振动频率和能量,通过振动分析的虚频数和内禀反应坐标(IRC)计算,确认了每个过渡态.结果表明,该反应是放热反应,总焓变为-289.6KJ.mol-1.
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