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OClO+NO→ClO+NO₂反应机理的密度泛函理论研究

DFT study on the reaction mechanism of OClO+NO→ClO+NO₂

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【Author】 ZHAO Min~(1,2),PAN Xiu-mei~1,LIU Peng-jun~1,SUN Hao~1,SU Zhong-min~1,WANG Rong-shun~1 (1.Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchun 130024,China; 2.School of Science of Chemistry and Food,Bohai University,Jinzhou 121000,China)

【机构】东北师范大学化学学院功能材料化学研究所；东北师范大学化学学院功能材料化学研究所吉林长春130024；渤海大学化学与食品科学学院；辽宁锦州121000；吉林长春130024；吉林长春130024；

【摘要】采用密度泛函理论方法研究了OClO+NO→ClO+NO2反应的微观机理.在B3LYP/6-31+G 水平上优化得到反应路径上的反应物、过渡态、中间体和产物的几何构型,通过频率振动分析对过渡态和中间体进行了确认.研究结果表明,该反应是多通道的放热反应,分别可以在单重态和三重态势能面上进行,OClO与NO通过加成-消除机理形成离解产物ClO+NO2.从能量上看,单重态通道比三重态通道更容易进行,整个反应放出热量为149 000kJ/mol.更多还原

【Abstract】 The reaction mechanism of OClO+NO→ClO+NO₂ has been studied using density functional theory.The geometries of reactants,transition states,intermediates and products have been optimized by the B3LYP/6-31+G^* basis set and verified by frequency analysis.The results show that the reaction is multi-channel and exothermic.It may proceed on singlet and triplet potential energy surface.OClO and NO can react by an addition-elimination mechanism to form product ClO+NO₂.In view of energy,the singlet channel is more favorable than the triplet one.The reaction heat is 149.130 kJ/mol.更多还原