Theoretical study on the beryllium chlorogermylenoid H2GeClBeCl

The beryllium chlorogermylenoid H2GeClBeCl was studied for the first time by using the DFT B3LYP and QClSD methods. Geometry optimization calculations indicate that H2GeClBeCl 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 H2GeClBeCl 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. (c) 2007 Elsevier B.V. All rights reserved.