Theoretical study on germylenoid H 2 GeFBeF

The germylenoid H 2 GeFBeF was studied by using the DFT B3LYP and QCISD methods in gas phase and in benzene, diethylether, tetrahydrofuran, acetone, and dimethyl sulphoxide solvents. Geometry optimization calculations indicated that H 2 GeFBeF has three equilibrium configurations, in which the p -complex structure is the lowest in energy and is the most stable structure. The solvent effect on the geometries, energies, and isomerization reactions were discussed. For the stablest structure, the infrared spectrum was simulated.