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.
2017
organocatalysis; density functional theory; sulfenate anions,
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11770/156379
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 5
  • ???jsp.display-item.citation.isi??? 3
social impact