DUGiDocsOrigin of reactivity trends of noble gas endohedral fullerenes Ng2atC60(Ng = He to Xe)
dc.contributor.author
dc.date.accessioned
2015-11-03T13:04:38Z
dc.date.available
2015-11-03T13:04:38Z
dc.date.issued
2014
dc.identifier.issn
1549-9618
dc.identifier.uri
dc.description.abstract
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
dc.description.sponsorship
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)
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/
AGAUR/2009-2014/2009 SGR-637
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Reproducció digital del document publicat a: http://dx.doi.org/10.1021/ct500444z
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© Journal of Chemical Theory and Computation, 2014, vol. 10, núm. 9, p. 3863-3870
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Origin of reactivity trends of noble gas endohedral fullerenes Ng2atC60(Ng = He to Xe)
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
021793
dc.contributor.funder
dc.relation.ProjectAcronym
dc.identifier.eissn
1549-9626