Quantum chemical study of the template synthesis of cage-like metallasiloxanes

The template synthesis of cage-like metallasiloxanes from oligomeric metallasiloxanes and alkaline metal silanolates was simulated by the DFT/B3PW91/6–31g(d,p) quantum chemical calculation using the Gaussian 09 program. Three possible directions of the reaction were considered. The structural parameters of the formed compounds were compared to the experimental results. The enthalpies of the processes in different solvents were estimated. The possibility of the transition of solvate molecules in the course of the synthesis from the transition metal ion to the alkaline metal ion was shown. The factors governing the formation of six-membered coordination cycles as the main structural units of arising cage-like metallasiloxanes were revealed.