论文部分内容阅读
采用密度泛函理论(DFT)方法在B3LYP/6-311G(d,p)水平研究了1-硅萘和2-硅萘与腈氧化物的1,3偶极环加成反应的微观机理、势能剖面及取代基对反应势能剖面的影响。计算结果表明,所研究反应均以协同但非同步的方式进行,且总是Si-O键先于C-C键形成。1-硅萘和2-硅萘分子中Si原子上的给电子和吸电子取代基均有利于反应的进行。1-硅萘和2-硅萘具有相似的反应性,且二者的反应性均高于硅苯。
The microscopic mechanism of 1,3-dipolar cycloaddition reaction of 1-silanaphthalene and 2-silanaphthalene with nitrile oxide was studied by density functional theory (DFT) at B3LYP / 6-311G (d, p) Influence of Potential Profile and Substituent on the Reaction Potential Energy Profile. The calculation results show that all the reactions studied are in a synergistic but non-synchronous manner, and the Si-O bond is always formed before the C-C bond. The electron donating and electron withdrawing substituents on the Si atom in 1-silanaphthalene and 2-silanaphthalene all contribute to the reaction. 1-silanaphthalene and 2-silanaphthalene have similar reactivity, and both of them are more reactive than silanol.