| 1CCl2+O2反应机理的理论研究 |
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| 引用本文： | 石从云,伊双莉.1CCl2+O2反应机理的理论研究[J].湖北大学学报(自然科学版),2011,33(3):265-269,274. |
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| 作者姓名： | 石从云 伊双莉 |
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| 作者单位： | 武汉科技大学化学工程与技术学院,湖北武汉,430081 |
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| 基金项目： | 武汉科技大学绿色制造与节能减排科技研究中心开放基金(C0903); 湖北大学功能材料绿色制备与应用省部共建教育部重点实验室开放基金资助 |
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| 摘 要： | 在B3LYP/6-311+ +G(d,p)水平上研究了二氯卡宾1CCl2与O2在单重态势能面上的微观反应机理.优化了中间体、过渡态和产物的构型,并得到了相应的能量值.研究发现1CCl2+O2反应有4种产物通道:CO2+Cl2、CO2+2Cl、ClCO+ClO和CO+Cl2O,且前两种是主要通道.
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| 关 键 词： | 理论计算 反应机理 二氯卡宾 氧气 |
Theoretical calculation of the ~1CCl_2+O_2 reaction mechanism |
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| SHI Congyun,YI Shuangli.Theoretical calculation of the ~1CCl_2+O_2 reaction mechanism[J].Journal of Hubei University(Natural Science Edition),2011,33(3):265-269,274. |
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| Authors: | SHI Congyun YI Shuangli |
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| Institution: | SHI Congyun,YI Shuangli (College of Chemical Engineering and Technology,Wuhan University of Science and Technology,Wuhan 430081,China) |
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| Abstract: | The reaction mechanism of the 1CCl2 with O2 was studied theoretically at the B3LYP/6-311++G(d,p) level on the singlet potential energy surface.All structures of reactants,intermediates,transition states and products were optimized and their energies were obtained.It was found that the reaction possesses four product channels: CO2+Cl2,CO2+2Cl,ClCO+ClO,CO+Cl2O,and the former two channels were major. |
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| Keywords: | theoretical calculation reaction mechanism dichlorocarbene oxygen |
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