Structures of the germylenoid H2GeZnCl2 and its addition reactions with ethylene

Density functional theory calculations for the structures of the zinc germylenoid H2GeZnCl2 and its addition reactions with ethylene were carried out firstly in the present work. Two isomers of H2GeZnCl2: deformed tetrahedral structure (1) and p-complex structure (2) were found, in which the structure 1 is lower in energy than the structure 2. Because the isomerization reactions between structure 1 and 2 are difficult, these two structures can exist independently. The addition reactions of the two structures with ethylene were investigated, respectively, at the same level. The results revealed that reactions of structure 1 with ethylene could occur through two pathways (path A and B) and the path A is feasible, while reaction of structure 2 with ethylene could take place only via one pathway (path C). Solvent effects upon the equilibrium structures and the addition reactions were considered by coordination of one THF molecule to Zn atom of germylenoid species. The calculated results demonstrated that one THF solvated isomers can exist independently. The path A, B, and C of one THF solvated addition reactions are easier than that in vacuum.