DUGiDocsThe Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes
Texto Completo
Postprint-RegioselectivityBingelHirsch.pdf
Solicita copia
Al rellenar este formulario estáis solicitando una copia del artículo, depositado en el repositorio institucional (DUGiDocs), a su autor o al autor principal del artículo. Será el mismo autor quien decidirá enviar una copia del documento a quien lo solicite si lo considera oportuno. En todo caso, la Biblioteca de la UdG no interviene en este proceso ya que no está autorizada a facilitar artículos cuando éstos son de acceso restringido.
Compartir
In this work, the Bingel-Hirsch addition of diethylbromomalonate to all non-equivalent bonds of Sc3N@D3h-C78 was studied using density functional theory calculations. The regioselectivities observed computationally allowed the proposal of a set of rules, the predictive aromaticity criteria (PAC), to identify the most reactive bonds of a given endohedral metallofullerene based on a simple evaluation of the cage structure. The predictions based on the PAC are fully confirmed by both the computational and experimental exploration of the Bingel-Hirsch reaction of Sc3N@D5h-C80, thus indicating that these rules are rather general and applicable to other isolated pentagon rule endohedral metallofullerenes
Tots els drets reservats