Author/Authors :
Pandian، نويسنده , , Shanthi and Hillier، نويسنده , , Ian H. and Vincent، نويسنده , , Mark A. and Burton، نويسنده , , Neil A. and Ashworth، نويسنده , , Ian W. and Nelson، نويسنده , , David J. and Percy، نويسنده , , Jonathan M. and Rinaudo، نويسنده , , Giuseppe، نويسنده ,
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.
