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单重态CCl₂与O₃反应的热力学及动力学性质研究

Thermodynamic and Kinetic Studies on the Reaction of Singlet CCl₂ and O₃

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【Author】 YIN Ping CHEN Xian - Yang ZHANG Jian - Qiang JU Guan - Zhi LI Chong - De XIN Xin - Quan( State Key Laboratory of Coordination Chemistry, Department of Chemistry, Nanjing University, Nanjing, 210093 ) ( Department of Chemistry, Shanghai Jiaotong University, Shanghai, 200240)

【机构】南京大学配位化学国家重点实验室；上海交通大学化学系；南京大学配位化学国家重点实验室南京大学化学系南京210093；上海200240；南京大学化学系南京210093；南京大学化学系南京210093；

【摘要】在量化计算的基础上运用统计热力学和Wigner校正的Eyring过渡态理论研究了不同温度下单重态CCl₂和臭氧O₃反应的热力学及动力学性质.计算结果表明该反应在低温下具有热力学优势,而在高温下具有动力学优势.更多还原

【Abstract】 The thermodynamic and kinetic studies have been carried out on the reaction of singlet CCl2 and ozone O3 at 200K- 2000K, using statistic thermodynamics and Eyring transition state theory with Wigner correction on the basis of quantum chemistry. It is concluded that the reaction is thermodynamically favored at low temperatures but kinetically favored at high temperatures.更多还原