NDLI: The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene $Ti_{2}C_{2}@D_{3h}-C_{78}:$ Comparison with $D_{3h}-C_{78}$ and $M_{3}N@D_{3h}-C_{78}$ (M=Sc and Y) Reactivity

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The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene $Ti_{2}C_{2}@D_{3h}-C_{78}:$ Comparison with $D_{3h}-C_{78}$ and $M_{3}N@D_{3h}-C_{78}$ (M=Sc and Y) Reactivity

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The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene $Ti_{2}C_{2}@D_{3h}-C_{78}:$ Comparison with $D_{3h}-C_{78}$ and $M_{3}N@D_{3h}-C_{78}$ (M=Sc and Y) Reactivity

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Garcia-borràs, Marc Luis, Josep M. Osuna, Sílvia Swart, Marcel Solà, Miquel
Description	Author Affiliation: Garcia-Borràs M ( Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain.)
Abstract	The chemical functionalization of endohedral (metallo)fullerenes has become a main focus of research in the last few years. It has been found that the reactivity of endohedral (metallo)fullerenes may be quite different from that of the empty fullerenes. Encapsulated species have an enormous influence on the thermodynamics, kinetics, and regiochemistry of the exohedral addition reactions undergone by these species. A detailed understanding of the changes in chemical reactivity due to incarceration of atoms or clusters of atoms is essential to assist the synthesis of new functionalized endohedral fullerenes with specific properties. Herein, we report the study of the Diels–Alder cycloaddition between 1,3-butadiene and all nonequivalent bonds of the $Ti_{2}C_{2}@D_{3h}-C_{78}$ metallic carbide endohedral metallofullerene (EMF) at the BP86/TZP//BP86/DZP level of theory. The results obtained are compared with those found by some of us at the same level of theory for the $D_{3h}-C_{78}$ free cage and the $M_{3}N@D_{3h}-C_{78}$ (M=Sc and Y) metallic nitride EMFs. It is found that the free cage is more reactive than the $Ti_{2}C_{2}@D_{3h}-C_{78}$ EMF and this, in turn, has a higher reactivity than $M_{3}N@D_{3h}-C_{78}.$ The results indicate that, for $Ti_{2}C_{2}@D_{3h}-C_{78},$ the corannulene-type [5, 6] bonds c and f, and the type B [6, 6] bond 3 are those thermodynamically and kinetically preferred. In contrast, the $D_{3h}-C_{78}$ free cage has a preference for addition to the [6, 6] 1 and 6 bonds and the [5, 6] b bond, whereas $M_{3}N@D_{3h}-C_{78}$ favors additions to the [6, 6] 6 (M=Sc) and [5, 6] d (M=Y) bonds. The reasons for the regioselectivity found in $Ti_{2}C_{2}@D_{3h}-C_{78}$ are discussed.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	23
Volume Number	18
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2012-06-04
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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