Addition Reactions of H2O to Germastannenes: A Computational Study

Аннотация

By using density functional theory (DFT)-B3LYP method, the mechanism and energetics of the addition reactions of H₂O to germastannenes (H₂Ge=SnH₂ and Ph₂Ge=SnPh₂) have been theoretically studied. The computed results show that the monomer, dimer and trimer of H₂O are all likely reagents towards germastannenes. All reactions start from formation of the initial nucleophilic or electrophilic complexes. The dimer of H₂O is the best reactant toward the germastannenes kinetically. Substituting H atoms in H₂Ge=SnH₂ with Ph group has a kinetically disadvantageous effect on the addition reactions. Addition reactions with formation of a Sn−O bond are much advantageous than those forming a Ge−O bond kinetically, which is consistent well with the experimental observation.