Títol:
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Rationalizing the Regioselectivity of the Diels-Alder Bis-Cycloaddition of Fullerenes
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Autor/a:
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García-Rodeja, Yago; Solà i Puig, Miquel; Fenández López, Israel
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Altres autors:
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Ministerio de Economía y Competitividad (Espanya) |
Abstract:
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The physical factors governing the regioselectivity of the double functionalization of fullerenes have been explored by means of Density Functional Theory calculations. To this end, the second Diels-Alder cycloaddition reactions involving 1,3-butadiene and the parent C60-fullerene as well as the ion-encapsulated system Li+@C60 have been selected. In agreement with previous experimental findings on related processes, it is found that the cycloaddition reaction, involving either C60 or Li+@C60, occurs selectively at specific [6,6]-bonds. The combination of the Activation Strain Model of reactivity and the Energy Decomposition Analysis methods has been applied to gain a quantitative understanding into the markedly different reactivity of the available [6,6]-bonds leading to the observed regioselectivity in the transformation |
Abstract:
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Financial support was provided by the Spanish Ministerio de Economía y Competitividad (MINECO) and FEDER (Grants CTQ2016-78205-P and CTQ2016 81797-REDC to I. F. and CTQ2017-85341-P to M. S.), and Catalan DIUE (projects 2017SGR39, ICREA Academia 2014 prize, and XRQTC to M. S.). The FEDER grant UNGI10-4E-801 has also funded this research. Y. G.-R. acknowledges the MINECO for a FPI grant |
Matèries:
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-Ful·lerens -Diels-Alder, Reacció de -Funcional de densitat, Teoria del -Fullerenes -Diels-Alder reaction -Density functionals |
Drets:
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Tots els drets reservats
info:eu-repo/semantics/embargoedAccess |
Tipus de document:
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Article Article - Versió acceptada peer-reviewed |
Publicat per:
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American Chemical Society (ACS)
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