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 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.
