| 大气中F与ClNO_2/ClONO反应机理的理论研究 |
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| 引用本文： | 武卫荣,董计莉,路峰.大气中F与ClNO_2/ClONO反应机理的理论研究[J].济宁师范专科学校学报,2014(3):21-24. |
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| 作者姓名： | 武卫荣 董计莉 路峰 |
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| 作者单位： | [1]济宁学院化学与化工系、山东省高等学校无机重点实验室,山东曲阜273155 [2]邹城市唐村镇唐兴小学,山东邹城273500 [3]山东省兖矿国宏化工有限公司,山东邹城273500 |
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| 基金项目： | 济宁学院科研基金（2013QNKJ03） |
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| 摘 要： | 用B3LYP理论研究了大气中F与硝酰氯(ClNO2)及顺/反亚硝酸氯(ClONO)分子反应的机理.在6-311++G**的基组水平上,优化得到了反应物、过渡态、中间体和产物的几何构型,通过振动分析对过渡态和中间体构型进行确认.计算结果表明:F与ClONO分子的反应有三种不同的反应机制,而对ClNO2分子的进攻有两种不同的反应方式.其中F与cis-ClONO发生的直接Cl提取反应是主反应通道,产物P1(NO2+ClF)为主要产物.
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| 关 键 词： | 自由基 硝酰氯 顺/反亚硝酸氯 氟 密度泛函理论 |
Theoretical Study on the Reaction Mechanism of Atomic Radical F with Nitryl Chloride and Chlorine Nitrite in the Atmosphere |
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| WU Weirong,DONG Jili,LU Feng.Theoretical Study on the Reaction Mechanism of Atomic Radical F with Nitryl Chloride and Chlorine Nitrite in the Atmosphere[J].Journal of Jining Teachers College,2014(3):21-24. |
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| Authors: | WU Weirong DONG Jili LU Feng |
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| Institution: | 1.Department of Chemistry and Chemical engineering, Jining University, Key Laboratory of Inorganic Chemistey in Universities, Qufu 273155, China; 2. Tangxing primary school of Tangcun Town, Zoucheng 273500, China; 3. Yankuang Guohong Chemical Company., Limited., Zoucheng 273500 China) |
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| Abstract: | The reaction mechanisms of atomic radical F with nitryl chloride and cis- and trans-chlorine nitrite in the atmosphere were investigated with the B3LYP theory. The geometrical parameters and energy of the reactants, transition states, intermediates and the products were optimized at the 6-311＋＋G＊＊basis set. And the intermediates and transition states were detected by the frequency analysis. The calculation results show that the F＋ ClONO reaction has three different mechanisms, but atomic radical F attacks on ClNO2 molecular in two different ways. The Cl-abstraction reactions between F and cis-ClONO are main reaction, and consequently the major product is P1 （NO2＋ClF）. |
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| Keywords: | radical nitryl chloride Cis- and Trans-chlorine Nitrite F Density Functional Theory |
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