DFT-Based Regioselectivity Criteria for Cycloaddition Reactions (Articolo in rivista)

Type
Label
  • DFT-Based Regioselectivity Criteria for Cycloaddition Reactions (Articolo in rivista) (literal)
Anno
  • 2000-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp002279b (literal)
Alternative label
  • Ponti A. (2000)
    DFT-Based Regioselectivity Criteria for Cycloaddition Reactions
    in The journal of physical chemistry. A
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ponti A. (literal)
Pagina inizio
  • 8843 (literal)
Pagina fine
  • 8846 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 104 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Centro per lo Studio sulle Relazioni tra Struttura e ReattiVita` Chimica, Consiglio Nazionale delle Ricerche, Via C. Golgi 19, I-20133 Milano, Italy (literal)
Titolo
  • DFT-Based Regioselectivity Criteria for Cycloaddition Reactions (literal)
Abstract
  • Local softness and the local HSAB principle, as defined within DFT, have attracted considerable interest since they can be used to predict regioselectivity from the electronic properties of the isolated reactants only. This approach proved successful in predicting the regioselectivity of several cycloaddition reactions. However, the employed prediction criteria are only loosely derived from the local HSAB. In this paper the atomic grand potential variation is introduced as a quantitative measure of the stabilization induced by bond-forming interactions. Using this as a uniform figure of merit, regioselectivity criteria are obtained for two widespread reaction classes. By expressing the criteria in terms of the local softnesses, it is shown when they agree with the criteria used in the literature, thus ensuring the validity of this approach to regioselectivity prediction on a rigorous theoretical basis. (literal)
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