1CCl2＋O2反应机理的理论研究  

Theoretical calculation of the 1CCl2 ＋ O2 reaction mechanism

作　　者：石从云[1] 伊双莉[1] 

机构地区：[1]武汉科技大学化学工程与技术学院,湖北武汉430081

出　　处：《湖北大学学报（自然科学版）》2011年第3期265-269,274,共6页Journal of Hubei University：Natural Science

基　　金：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

摘　　要：在B3LYP/6-311++G(d,p)水平上研究了二氯卡宾1 CCl2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1 CCl2+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.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.

关 键 词：理论计算 反应机理 二氯卡宾 氧气 

分 类 号：O641.121[理学—物理化学]