| Theoretical Prediction on the Germylenoid HB=GeLiF and Its Insertion Reaction with R-H（R = F,OH,NH_2） |
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| 作者姓名： | 李文佐 杨凤霞 程建波 李庆忠 宫宝安 |
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| 作者单位： | Laboratory of Theoretical and Computational Chemistry,College of Chemistry and Chemical Engineering,Yantai University |
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| 基金项目： | the Natural Science Foundation of Shandong Province，the Fund for Doctor of Yantai University，the Open fund of the State Key Laboratory of Supramolecular Structure and Materials |
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| 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.
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| 关 键 词： | germylenoid HB=GeLiF triplet B3LYP QCISD insertion |
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