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Why Bistetracenes Are Much Less Reactive Than Pentacenes in Diels–Alder Reactions with Fullerenes.

The Diels–Alder (DA) reactions of pentacene (PT), 6,13-bis(2-trimethylsilylethynyl)pentacene (TMS-PT), bistetracene (BT), and 8,17-bis(2-trimethylsilylethynyl)bistetracene (TMS-BT) with the [6,6] double bond of [60]fullerene have been investigated by density functional theory calculations. Reaction...

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Published in:Journal of the American Chemical Society Vol. 136; no. 30; pp. 10743 - 10752
Main Authors: Yang Cao, Yong Liang, Lei Zhang, Osuna, Sílvia, Hoyt, Andra-Lisa M., Briseno, Alejandro L., Houk, K. N.
Format: Article
Published: American Chemical Society 7/30/2014
Subjects:
Pentacene
Diels-Alder reaction
Fullerenes
Double bonds
Density functional theory
Free energy (Thermodynamics)
Substituents (Chemistry)
Polycyclic aromatic hydrocarbons
Online Access:View this record in EBSCOhost