Theoretical Prediction on the Germylenoid HB=GeLiF and Its Insertion Reaction with R-H(R = F,OH,NH_2)  

作　　者：李文佐 杨凤霞 程建波 李庆忠 宫宝安 

机构地区：[1]Laboratory of Theoretical and Computational Chemistry,College of Chemistry and Chemical Engineering,Yantai University

出　　处：《Chinese Journal of Structural Chemistry》2012年第1期19-26,共8页结构化学（英文）

基　　金：Supported by the Natural Science Foundation of Shandong Province (ZR2009BQ006);the Fund for Doctor of Yantai University (HY05B30,HY05B36);the Open fund (SKLSSM200909) of the State Key Laboratory of Supramolecular Structure and Materials,Jilin University

摘　　要：In the present work we investigated a novel triplet ground-state germylenoid HB=GeLiF as well as its insertion reactions with RH（R = F,OH and NH2） using the DFT B3LYP and QCISD methods for the first time.Geometry optimization calculations show that the triplet HB=GeLiF has three equilibrium structures,in which the four-membered ring structure is the most stable with the lowest energy.All mechanisms of the three insertion reactions of germylenoid HB=GeLiF with RH（R = F,OH,and NH2） are identical to each other.Based on the calculated results,it is concluded that under the same conditions the insertion reactions should occur easily in the order of H-F H-OH H-NH2.In THF solvent the insertion reactions get more difficult than in the gas phase.In the present work we investigated a novel triplet ground-state germylenoid HB=GeLiF as well as its insertion reactions with RH（R = F,OH and NH2） using the DFT B3LYP and QCISD methods for the first time.Geometry optimization calculations show that the triplet HB=GeLiF has three equilibrium structures,in which the four-membered ring structure is the most stable with the lowest energy.All mechanisms of the three insertion reactions of germylenoid HB=GeLiF with RH（R = F,OH,and NH2） are identical to each other.Based on the calculated results,it is concluded that under the same conditions the insertion reactions should occur easily in the order of H-F H-OH H-NH2.In THF solvent the insertion reactions get more difficult than in the gas phase.

关 键 词：germylenoid HB=GeLiF TRIPLET B3LYP QCISD INSERTION 

分 类 号：O621.25[理学—有机化学]