AI Article Synopsis
- The study utilized density functional theory to analyze how stannylenoid HSnLiF reacts with CHX and SiHX (with X being F, Cl, or Br).
- The research found that the order of reaction difficulty for insertion is fluorine (F) > chlorine (Cl) > bromine (Br), with SiHX being easier to react with than CHX due to lower barrier energy.
- Results indicate that while the reaction behavior in THF solvent aligns with that in vacuum, the barrier is lower in THF, making reactions more favorable in that solvent.
Article Abstract
Density functional theory was used to study the insertion reaction of stannylenoid HSnLiF with CHX, SiHX (X = F, Cl, Br). Comparing the reaction barrier of HSnLiF with CHX, SiHX, it can be found that the order of the difficulty of insertion reaction is F > Cl > Br. The insertion reaction potential barrier of SiHX is lower than that of CHX, which means that SiHX 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.
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| http://dx.doi.org/10.1016/j.jmgm.2024.108755 | DOI Listing |
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