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Understanding the Reactivity of Ion-Encapsulated Fullerenes

The influence of the encapsulation of an ion inside the C 60 fullerene cage on its exohedral reactivity was explored by means of DFT calculations. To this end, the Diels–Alder reaction between 1,3-cyclohexadiene and M@C 60 (M=Li + , Na + , K + , Be 2+ , Mg 2+ , Al 3+ , and Cl − ) was studied and compared to the analogous process involving the parent C 60 fullerene. A significant enhancement of the Diels–Alder reactivity is found for systems having an endohedral cation, whereas a clear decrease in reactivity is observed when an anion is encapsulated in the C 60 cage. The origins of this reactivity trend were quantitatively analyzed in detail by using the activation strain model of reactivity in combination with energy decomposition analysis

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.), the Netherlands Organization for Scientific Research (NWO), and Catalan DIUE (projects 2014SGR931, ICREA Academia 2014 prize, and XRQTC to M. S.). The FEDER grant UNGI10-4E-801 has also funded this research.

Wiley

Director: Ministerio de Economía y Competitividad (Espanya)
Autor: García-Rodeja, Yago
Solà i Puig, Miquel
Bickelhaupt, F. Matthias
Fenández López, Israel
Resum: The influence of the encapsulation of an ion inside the C 60 fullerene cage on its exohedral reactivity was explored by means of DFT calculations. To this end, the Diels–Alder reaction between 1,3-cyclohexadiene and M@C 60 (M=Li + , Na + , K + , Be 2+ , Mg 2+ , Al 3+ , and Cl − ) was studied and compared to the analogous process involving the parent C 60 fullerene. A significant enhancement of the Diels–Alder reactivity is found for systems having an endohedral cation, whereas a clear decrease in reactivity is observed when an anion is encapsulated in the C 60 cage. The origins of this reactivity trend were quantitatively analyzed in detail by using the activation strain model of reactivity in combination with energy decomposition analysis
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.), the Netherlands Organization for Scientific Research (NWO), and Catalan DIUE (projects 2014SGR931, ICREA Academia 2014 prize, and XRQTC to M. S.). The FEDER grant UNGI10-4E-801 has also funded this research.
Accés al document: http://hdl.handle.net/2072/299828
Llenguatge: eng
Editor: Wiley
Drets: Tots els drets reservats
Matèria: Ful·lerens
Fullerenes
Funcional de densitat, Teoria del
Density functionals
Reaccions d’addició
Addition reactions
Títol: Understanding the Reactivity of Ion-Encapsulated Fullerenes
Tipus: info:eu-repo/semantics/article
Repositori: Recercat

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