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用从头计算方法研究了 3种锂氟类硅烯R2 SiLiF(R =NH2 ,OH ,F)各异构体的构型和能量 .由于取代基NH2 ,OH和F与Si的共轭作用 ,这 3种类硅烯的三元环构型的热稳定性下降 ,其下降程度按取代基排列为NH2 >OH >F .因取代基R与Li原子间的相互作用 ,形成 2个LiASiF(A =N ,O ,F)四元环 ,该四元环构型是这3种类硅烯的各异构体中最稳定的一种 ,其稳定程度按取代基排列为F >OH >NH2 .取代基的诱导效应则影响各类硅烯的线性构型的热稳定性 .
The configurations and energies of the isomers of the three lithium-fluorosilicone R2 SiLiF (R = NH2, OH, F) have been studied by ab initio calculations. Due to the conjugation of the substituents NH2, OH and F with Si, this The thermal stability of the ternary ring structure of 3 kinds of silylenes decreased, and the degree of decrease was NH 2> OH> F by the substituent. Due to the interaction between the substituent R and the Li atom, two LiASiF (A = N , O, F), which is the most stable one of the isomers of these 3 types of silylenes, the degree of stability of which is listed by substituent as F> OH> NH2. The induction effect affects the thermal stability of the linear configurations of various silylenes.