Trans-stilbene is an important building block of useful materials suchas dyes, fluorescent whitener, liquid crystals, pigments, opticalbrighteners scintillators and organic light-emitting diodes. Taking acue from an innovative study devoted to the synthesis of thesesystems we have explored, through a density functional theoryinvestigation, the mechanism of the conversion of benzyl chlorideinto trans stilbene catalyzed by sulfenate-anion, examining all thesteps of the reaction in order to rationalize the experimental findingsthrough the determination of both thermodynamics and kineticsfeatures.
Density functional determination of energetics of formation of trans stilbene catalyzed by sulfenate anion
DE RAFFELE D;TOSCANO, Marirosa;
2017-01-01
Abstract
Trans-stilbene is an important building block of useful materials suchas dyes, fluorescent whitener, liquid crystals, pigments, opticalbrighteners scintillators and organic light-emitting diodes. Taking acue from an innovative study devoted to the synthesis of thesesystems we have explored, through a density functional theoryinvestigation, the mechanism of the conversion of benzyl chlorideinto trans stilbene catalyzed by sulfenate-anion, examining all thesteps of the reaction in order to rationalize the experimental findingsthrough the determination of both thermodynamics and kineticsfeatures.File in questo prodotto:
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