摘要
在B3LYP/6-311++G(d,p)水平上研究了SiC与乙烯的单重态和三重态反应机理,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了确认。在CCSD(T)/cc-pVTZ水平上对计算得到的构型进行了能量校正。计算结果表明,SiC+C2H4反应在单重态和三重态条件下均可发生,其中单重态反应为主反应通道,1P5为主产物。
The mechanism of the singlet and triplet reaction between SiC and C2H4 was investigated at the B3LYP/6 - 311 ＋ ＋ G（ d, p） level of DFT. The geometries of the reactants, intermediates, transition states, and products were optimized, and the intermediates and transition states were detected by the frequency analysis. The single point energies of the species were corrected at the CCSD （T）/cc-pVTZ level of the theory. The calculation results showed that the SiC ＋ C2 H4 reaction occurs in both the singlet and triplet reaction channels ; and the singlet reaction channel is dominant and 1P5 is the main product.
出处
《化学通报》
CAS
CSCD
北大核心
2013年第8期745-752,共8页
Chemistry
基金
国家自然科学青年基金项目(21101075)
山东省优秀中青年科学家科研奖励基金项目(BS2012CL008)资助
