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

Pandian, Shanthi and Hillier, Ian H. and Vincent, Mark A. and Burton, Neil A. and Ashworth, Ian W. and Nelson, David J. and Percy, Jonathan M. and Rinaudo, Giuseppe (2009) Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional. Chemical Physics Letters, 476 (1-3). pp. 37-40. ISSN 0009-2614

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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.