DUGi

Origin of reactivity trends of noble gas endohedral fullerenes Ng2atC60(Ng = He to Xe)

http://dugi.udg.edu/item/http:@@@@hdl.handle.net@@2072@@296676

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

We are grateful for financial support from the Spanish MINECO (Grants CTQ2010-20714-C02-01, Consolider-Ingenio 2010, and CSD2007-00006 to I.F. and CTQ2011-23156/BQU to M.S.), CAM (S2009/PPQ-1634 to I.F.), Catalan DIUE (projects 2009SGR637 and XRQTC to M.S.), the FEDER fund for the grant UNGI08-4 X 10-003 to M.S., the National Research School Combination - Catalysis (NRSC-C), and The Netherlands Organization for Scientific Research (NVVO/CW and NVVO/EW)

American Chemical Society (ACS)