DUGiDocsOrigin of reactivity trends of noble gas endohedral fullerenes Ng2atC60(Ng = He to Xe)
Full Text
Origin-of-Reactivity-Trends.pdf
Request a copy
When filling the form you are requesting a copy of the article, that is deposited in the institutional repository (DUGiDocs), at the autor or main autor of the article. It will be the same author who decides to give a copy of the document to the person who requests it, if it considers it appropriate. In any case, the UdG Library doesn’t take part in this process because it is not authorized to provide restricted articles.
Share
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
Tots els drets reservats