| DOI | Trouver le DOI : https://doi.org/10.1021/ja111539b |
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| Auteur | Rechercher : Ryan, Peter M.1; Rechercher : Teague, Lucile C.; Rechercher : Meehan, David E.; Rechercher : Boland, John J. |
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| Affiliation | - Conseil national de recherches du Canada. Technologies de sécurité et de rupture
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| Format | Texte, Article |
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| Sujet | 1 ,3-cyclohexadiene; DFT calculation; Frontier orbitals; Molecular configurations; Orbital interaction; Product identification; Secondary interactions; Si(1 0 0); SIMPLE algorithm; Stereo-selective; Surface chemical reactions; Stereoselectivity; Surface reactions; Thermodynamics; 1,3 cyclohexadiene; dimer; chemical reaction; cycloaddition; density functional theory; stereochemistry |
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| Résumé | We consider the reaction of 1,3-cyclohexadiene (1,3-CHD) on Si(100) and show that the observed reactivity and stereoselectivity cannot be explained on the basis of thermodynamics. We postulate the existence of secondary orbital interactions (SOIs) and introduce a simple algorithm that examines all possible secondary interactions between the frontier orbitals of the molecule and the surface. We demonstrate using an orbital symmetry-based algorithm supported by DFT calculations that SOIs favor a particular molecular configuration, consistent with the experimental observations. The potential role of SOIs in controlling surface chemical reactions is discussed. © 2011 American Chemical Society. |
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| Date de publication | 2011-07-12 |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Numéro NPARC | 21272034 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 23f995de-38f0-4b2b-b3a7-5d69c8c0bd5f |
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| Enregistrement créé | 2014-05-22 |
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| Enregistrement modifié | 2020-04-21 |
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