Abstract
The competition between the two electron donors (–OCH 3 and –OSiH 3) have been studied by positioning them at geminal and vicinal locations. We have also studied the cis and trans geometrical isomerism at the vicinal location. Thermodynamic and activation parameters such as free energies have been computed to understand the potential energy surface of the reaction. Our computed activation hardness supports the proposed torquoselectivity. Further, Nucleus Independent Chemical Shift (NICS) was calculated at the ring centre of the transition state (TS) which additionally supports the torquoselectivity. The delicate preferences for the pathways have been substantiated through NBO interactions. Torquoselective preference for methoxy and silyloxy substituted cyclobutene during thermal conrotatory electrocyclic ring opening is substantiated through computational study at B3LYP/6-31G(d) level.
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