title: Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng2@C60 (Ng = He to Xe).
abstract: We have computationally studied the factors governing the enhanced Diels-Alder reactivity of noble gas endohedral fullerenes Ng2@C60 when Ng = Ar, Kr, and Xe as compared to Ng = none, He, and Ne. To this end, we have employed the activation strain model of reactivity in combination with the energy decomposition analysis (EDA) method in DFT calculations on the Diels-Alder cycloaddition reaction between Ng2@C60 and 1,3-butadiene. Our results indicate that when heavier noble gas dimers are introduced inside the C60 cage, dramatic effects on both the geometrical and electronic structure of the fullerenic cage occur leading to a remarkable enhanced interaction between the deformed reactants along the entire reaction coordinate.
authors.affiliation: Departamento de Química Orgánica I, Facultad de Ciencias Químicas, Universidad Complutense , 28040 Madrid, Spain.
authors.forename: Israel
authors.initials: I
authors.lastname: Fernández
authors.affiliation: Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona , Campus Montilivi, 17071 Girona, Spain.
authors.forename: Miquel
authors.initials: M
authors.lastname: Solà
authors.affiliation: Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam , De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.|Institute for Molecules and Materials (IMM), Radboud University Nijmegen , Heyendaalseweg 135, NL-6525 AJ Nijmegen, The Netherlands.
authors.forename: F Matthias
authors.initials: FM
authors.lastname: Bickelhaupt