Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology
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Scholar |
Altres documents de l'autoria: Polo Ortiz, Victoriano; Andres, Juan; Berski, Slawomir; Domingo, Luis R.; Silvi, Bernard
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Mostra el registre complet de l'elementcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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http://dx.doi.org/10.1021/jp801429m |
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Títol
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topologyData de publicació
2008Editor
American Chemical SocietyISSN
1089-5639Cita bibliogràfica
The Journal of Physical Chemistry A, 112, 31, p. 7128–7136Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
http://pubs.acs.org/doi/abs/10.1021/jp801429mVersió
info:eu-repo/semantics/publishedVersionParaules clau / Matèries
Resum
Thomʼs catastrophe theory applied to the evolution of the topology of the electron localization function (ELF) gradient field constitutes a way to rationalize the reorganization of electron pairing and a powerful tool ... [+]
Thomʼs catastrophe theory applied to the evolution of the topology of the electron localization function (ELF) gradient field constitutes a way to rationalize the reorganization of electron pairing and a powerful tool for the unambiguous determination of the molecular mechanisms of a given chemical reaction. The identification of the turning points connecting the ELF structural stability domains along the reaction pathway allows a rigorous characterization of the sequence of electron pair rearrangements taking place during a chemical transformation, such as multiple bond forming/breaking processes, ring closure processes, creation/annihilation of lone pairs, transformations of C−C multiple bonds into single ones. The reaction mechanism of some relevant organic reactions: Diels−Alder, 1,3-dipolar cycloaddition and Cope rearrangement are reviewed to illustrate the potential of the present approach. [-]
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