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Predicting and Understanding the Reactivity of Aza[60]fullerenes

The Diels–Alder reactivity of C59NH azafullerene has been explored computationally. The regioselectivity of the process and the factors controlling the reduced reactivity of this system with respect to the parent C60 fullerene have been analyzed in detail by using the activation strain model of reactivity and the energy decomposition analysis method. It is found that the presence of the nitrogen atom and the CH fragment in the fullerene reduces the interaction between the deformed reactants along the entire reaction coordinate

We are grateful for financial support from the Spanish MINECO-FEDER (Grants CTQ2013-44303-P, CTQ2016-78205-P, and CTQ2014-51912-REDC to I.F. and CTQ2014-54306-P to M.S.), Fundacion BBVA (Convocatoria 2015 de ́ Ayudas Fundación BBVA a Investigadores y Creadores Culturales), and Catalan DIUE (Projects 2014SGR931, ICREA Academia 2014 prize, and XRQTC to M.S.)

American Chemical Society (ACS)

Manager: Ministerio de Economía y Competitividad (Espanya)
Author: García-Rodeja, Yago
Solà i Puig, Miquel
Fenández López, Israel
Date: 2018 June 5
Abstract: The Diels–Alder reactivity of C59NH azafullerene has been explored computationally. The regioselectivity of the process and the factors controlling the reduced reactivity of this system with respect to the parent C60 fullerene have been analyzed in detail by using the activation strain model of reactivity and the energy decomposition analysis method. It is found that the presence of the nitrogen atom and the CH fragment in the fullerene reduces the interaction between the deformed reactants along the entire reaction coordinate
We are grateful for financial support from the Spanish MINECO-FEDER (Grants CTQ2013-44303-P, CTQ2016-78205-P, and CTQ2014-51912-REDC to I.F. and CTQ2014-54306-P to M.S.), Fundacion BBVA (Convocatoria 2015 de ́ Ayudas Fundación BBVA a Investigadores y Creadores Culturales), and Catalan DIUE (Projects 2014SGR931, ICREA Academia 2014 prize, and XRQTC to M.S.)
Document access: http://hdl.handle.net/2072/319322
Language: eng
Publisher: American Chemical Society (ACS)
Rights: Tots els drets reservats
Subject: Diels-Alder, Reacció de
Diels-Alder reaction
Ful·lerens
Fullerenes
Title: Predicting and Understanding the Reactivity of Aza[60]fullerenes
Type: info:eu-repo/semantics/article
Repository: Recercat

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