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 op...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.展开更多
The unsaturated germylenoid H2C=GeLiF has been studied by using DFT method at the B3LYP/6-311＋G （d, p） level. Geometry optimization calculations indicate that H2C=GeLiF has three equilibrium configurations, in whic...The unsaturated germylenoid H2C=GeLiF has been studied by using DFT method at the B3LYP/6-311＋G （d, p） level. Geometry optimization calculations indicate that H2C=GeLiF has three equilibrium configurations, in which the p-complex is the lowest in energy and the most stable structure. Two transition states for isomerization reactions of H2C=GeLiF are located and the energy barriers are calculated. For the most stable one, vibrational frequencies and infrared intensities have been predicted.展开更多
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
文摘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.
基金Supported by NNSFC (20473029)the Fund for Doctor of Yantai University (HY05B30)the Open Project Program of Key Laboratory for Supramolecular Structure and Materials of Ministry of Education, Jilin University
文摘The unsaturated germylenoid H2C=GeLiF has been studied by using DFT method at the B3LYP/6-311＋G （d, p） level. Geometry optimization calculations indicate that H2C=GeLiF has three equilibrium configurations, in which the p-complex is the lowest in energy and the most stable structure. Two transition states for isomerization reactions of H2C=GeLiF are located and the energy barriers are calculated. For the most stable one, vibrational frequencies and infrared intensities have been predicted.
