Density Functional Determination of the Energetics of the Formation of trans-Stilbene Catalyzed by Sulfenate Anions
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- 作者：Dr. Daria De Raffele ; Paolo Piazzetta ; Prof. Nino Russo ; Prof. Marirosa Toscano and Prof. Carlo Adamo
- 刊名：ChemCatChem
- 出版年：2017
- 出版时间：January 23, 2017
- 年：2017
- 卷：9
- 期：2
- 页码：278-281
- 全文大小：607K
- ISSN：1867-3899
文摘
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.