Addition Reactions of H2O to Germastannenes: A Computational Study

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.