Theoretical study on the insertion reaction of the stannylenoid H2SnLiF with X-H bonds (X = N, O, F).

The insertion reactions of p-complex (RP) and three-membered ring configuration (RS) of stannylenoid H₂SnLiF with NH₃, H₂O and HF have been studied theoretically by quantum chemical calculation. The structures of reactants, precursors, transition states, intermediates and products have been fully optimized at the M06-2X/def2-TZVP level. The single point energy of all fixed points were calculated using the QCISD method. The calculation results show that the three-membered ring configuration is easier to conduct the insertion reaction. Comparing the reaction energy barriers of RP, RS to NH₃, H₂O and HF, we found that the difficulty of the insertion reaction is NH₃ > H₂O > HF. The solvent corrected calculation results show that in THF, the reaction energy barrier of RP is lower than that in vacuum, while the reaction energy barrier of RS is higher. This work provides theoretical support for the reaction properties of stannylenoid.