DFT study on the unsaturated germylenoid H2CGeNaF

Abstract The unsaturated germylenoid H 2 C GeNaF was studied by using the DFT B3LYP method in conjunction with the 6-311+G(d, p) basis set. Geometry optimization calculations indicate that H 2 C GeNaF has three equilibrium configurations, in which the p-complex is the lowest in energy and is the most stable structure. Two transition states for isomerization reactions of H 2 C GeNaF are located and the energy barriers are calculated. For the most stable one, vibrational frequencies and infrared intensities have been predicted.