| CHF2CH3(HFC-152a)与F反应的反应途径及反应速率常数研究 |
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| 引用本文： | 李宗和,吴立明,刘若庄.CHF2CH3(HFC-152a)与F反应的反应途径及反应速率常数研究[J].化学学报,1997,55(11):1061-1065. |
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| 作者姓名： | 李宗和 吴立明 刘若庄 |
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| 作者单位： | 北京师范大学化学系 |
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| 基金项目： | 国家自然科学基金，教委博士点基金资助课题. |
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| 摘 要： | 本文用从头计算法(UMP2/6-31G)对氟与二氟乙烷的与1位、2位碳相连的氢的抽提氢反应进行研究。CHF2CH3+F→CF2CH3+HF(R1), CHF2CH3+F→CHF2CH2+HF(R2)。在内禀反应坐标(IRC)的势能剖面基础上用传统过渡态、变分过渡态理论计算了上述两个反应的速率常数及比值, 获得了与实验相一致的结果。
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| 关 键 词： | 氟 从头计算法 反应速度常数 过渡态理论 二氟甲烷 反应途径 国家教委高等学校博士学科点专项科研基金 |
Theoretical studies of reaction path and reaction rate constants of F with CHF2CH3(HFC-152a) |
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| LI ZONGHE,WU LIMING,LIU RUOZHUANG.Theoretical studies of reaction path and reaction rate constants of F with CHF2CH3(HFC-152a)[J].Acta Chimica Sinica,1997,55(11):1061-1065. |
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| Authors: | LI ZONGHE WU LIMING LIU RUOZHUANG |
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| Abstract: | The two possible hydrogen abstraction reactions of F atoms with CHF2CH3(HFC-152a) have been studies by ab initio methods at UMP2/6-31G level with energy gradient technique. The reaction paths (i.e. the intrinsic reaction coordinate) of the reaction have been traced by numerical method. In addition, the theoretical rate constants and their ratio have been calculated by conventional and variational transition-state theory. The calculated rate constants and their ratio are in good agreement with experimental results. |
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| Keywords: | FLUORINE AB INITIO CALCULATION REACTION RATE CONSTANT TRANSITION STATE THEORY DIFLUOROMETHANE REACTION PATH |
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