Theoretical study on the beryllium chlorogermylenoid H2GeClBeCl

Abstract The beryllium chlorogermylenoid H 2 GeClBeCl was studied for the first time by using the DFT B3LYP and QCISD methods. Geometry optimization calculations indicate that H 2 GeClBeCl has three equilibrium configurations, in which the p-complex is the lowest in energy and is the most stable structure. Three transition states for isomerization reactions of H 2 GeClBeCl are located and the energy barriers are calculated. The p-complex and the three-membered ring structure are suggested to be experimentally detectable ones. The infrared spectrums of the p-complex and the three-membered ring structure have been simulated.