Theoretical prediction on the insertion reactions of stannylenoid H2SnLiF with CH3X and SiH3X (X = F, Cl, Br)

Abstract

Density functional theory was used to study the insertion reaction of stannylenoid H₂SnLiF with CH₃X, SiH₃X (X = F, Cl, Br). Comparing the reaction barrier of H₂SnLiF with CH₃X, SiH₃X, it can be found that the order of the difficulty of insertion reaction is F > Cl > Br. The insertion reaction potential barrier of SiH₃X is lower than that of CH₃X, which means that SiH₃X is easier to react. According to the calculation results, the reaction law in THF solvent is consistent with that in vacuum, while in THF solvent, the barrier is lower and therefore more prone to reactions. This work provides theoretical support for the reaction properties of stannylenoids.

Keywords: CH(3)X; Dual descriptor; H(2)SnLiF; M06–2X; QCISD.