摘要
首次对大基团取代的类锗烯(Tsi)X_2GeLi(Tsi=C(SiMe_3)_3,X=Cl,Br)的构型进行了理论研究。B3LYP/6-311+G(d,p)计算结果表明,(Tsi)X_2GeLi存在三种平衡构型:p-complex构型1、p-complex构型2和四面体构型3,其中p-complex构型1的能量最低,是最稳定构型。
The germylenoids(Tsi)X_2GeLi(Tsi = C(SiMe_3)_3, X = Cl, Br) were investigated at the B3LYP/6-311+G(d,p) level for the first time.Three isomers were found, in which the p-complex structure 1 is the lowest in energy and should be the most stable structure.
引文
[1]Yan,B.;Li,W.;Xiao,C.;Liu,Z.;Li,Q.;Cheng,J.J.Mol.Model.2015,21(4):68.
[2]Zhang,M.;Xiao,C.;Liu,Z.;Li,W.;Li,Q.;Cheng,J.Russ.J.Phys.Chem.A.2015,89(10):1872.