Density Functional Determination of the Energetics of the Formation of trans-Stilbene Catalyzed by Sulfenate Anions

摘要

trans-Stilbene is an important building block of useful materials such as dyes, fluorescent whiteners, liquid crystals, pigments, optical brighteners, scintillators, and organic light-emitting diodes. Taking cue from an innovative study devoted to the synthesis of these systems, we explored, through a density functional theory investigation, the mechanism of the conversion of benzyl chloride into trans-stilbene catalyzed by sulfenate anions; we examined all steps of the reaction to rationalize the experimental findings through determination of both the thermodynamic and kinetic features.