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

• 作者: 宫宝安 李庆忠 李文佐 杨凤霞 程建波
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 插入反应 HB 理论预测 RH 密度泛函理论 计算结果 QCISD 几何优化
• 年，卷（期）: 2012,（1）
• 页码范围: 19-26
• 页数: 8页
• 分类号: TQ460.31|O623.423
• 语种: 英文

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.