Protonated Pinacolyl
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1. DinÃmica direta e mecanismos das reaÃÃes de diels-alder e de desidrataÃÃo de Ãlcool
The dynamics of dehydration of the protonated (R)-3,3-dimethylbutan-2-ol (pinacolylalcohol) isomer, [(CH3)3-C-CH(OH2)CH3]+, and of ethene + 1,3-butadiene cycloaddition were studied with the Born-Oppenheimer molecular dynamics (BOMD) technique for the direct dynamics using the AM1 method. The AM1 potential energy surface (PES) for the protonated pinacolyl alc
Publicado em: 2008