Origin of reactivity trends of noble gas endohedral fullerenes Ng2atC60(Ng = He to Xe)
We have computationally studied the factors governing the enhanced Diels-Alder reactivity of noble gas endohedral fullerenes Ng2@C60when 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 de...
| Authors: | , , |
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| Format: | article |
| Status: | Published version |
| Publication Date: | 2014 |
| Country: | España |
| Institution: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repository: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/11423 |
| Online Access: | http://hdl.handle.net/10256/11423 |
| Access Level: | Embargoed access |
| Keyword: | Ful·lerens -- Reactivitat Fullerenes -- Reactivity Reaccions químiques Chemical reactions Diels-Alder, Reacció de |
| Summary: | We have computationally studied the factors governing the enhanced Diels-Alder reactivity of noble gas endohedral fullerenes Ng2@C60when 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@C60and 1,3-butadiene. Our results indicate that when heavier noble gas dimers are introduced inside the C60cage, 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 |
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