Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional

Shanthi Pandian, Ian H. Hillier, Mark A. Vincent, Neil A. Burton, Ian W. Ashworth, David J. Nelson, Jonathan M. Percy, Giuseppe Rinaudo

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

Using density functional theory employing the M06 functional, we predict the reaction path energetics of ring formation via diene ring closing metathesis (RCM) reactions, and thence the effective molarity (EM) for the formation of cyclohexene, which is in good accord with the experimental lower limit which we report here.

LanguageEnglish
Pages37-40
Number of pages4
JournalChemical Physics Letters
Volume476
Issue number1-3
DOIs
Publication statusPublished - 7 Jul 2009

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Plant shutdowns
metathesis
dienes
closing
Density functional theory
rings
predictions
density functional theory
cyclohexene

Keywords

  • catalyzed olefin metathesis
  • carbene complexes
  • ruthenium
  • mechamism
  • dft
  • ring formation efficiency
  • prediction
  • diene ring closing metathesis

Cite this

Pandian, Shanthi ; Hillier, Ian H. ; Vincent, Mark A. ; Burton, Neil A. ; Ashworth, Ian W. ; Nelson, David J. ; Percy, Jonathan M. ; Rinaudo, Giuseppe. / Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional. In: Chemical Physics Letters. 2009 ; Vol. 476, No. 1-3. pp. 37-40.
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Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional. / Pandian, Shanthi; Hillier, Ian H.; Vincent, Mark A.; Burton, Neil A.; Ashworth, Ian W.; Nelson, David J.; Percy, Jonathan M.; Rinaudo, Giuseppe.

In: Chemical Physics Letters, Vol. 476, No. 1-3, 07.07.2009, p. 37-40.

Research output: Contribution to journalArticle

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AU - Burton, Neil A.

AU - Ashworth, Ian W.

AU - Nelson, David J.

AU - Percy, Jonathan M.

AU - Rinaudo, Giuseppe

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