Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization function
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Otros documentos de la autoría: Andres, Juan; Berski, Slawomir; Domingo, Luis R.; Polo Ortiz, Victoriano; Silvi, Bernard
Metadatos
Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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Título
Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization functionFecha de publicación
2011Editor
Bentham Science PublishersISSN
1385-2728Cita bibliográfica
Current Organic Chemistry (2011) vol. 15, no. 20, pp. 3566-3575Tipo de documento
info:eu-repo/semantics/articleVersión
info:eu-repo/semantics/submittedVersionPalabras clave / Materias
Quantum chemistry | Bonding evolution theory | Electronic localization function | Molecular mechanism | Thermal-ring aperture | Potential energy surface (PES) | Oppenheimer (BO) approximation | Catastrophe theory | FCSHEBP | B3LYP | Spectroscopy | Atoms in Molecules (AIM) | Fisher carbenes | Ellipticity | Surface catalysis
Resumen
Here, we provide an essay on the analysis of the reaction mechanism at the molecular level; in particular, the evolution of the electron pair, as it is provided by the ELF, is used to decribe the reaction pathway. ... [+]
Here, we provide an essay on the analysis of the reaction mechanism at the molecular level; in particular, the evolution of the electron pair, as it is provided by the ELF, is used to decribe the reaction pathway. Then, the reaction mechanism is determined by the topological changes of the ELF gradient field along a series of structural stability domains. From this analysis, concepts such as bond breaking/forming processes, formation/annihilation of lone pairs and other electron pair rearrangements arise naturally along the reaction progress simply in terms of the different ways of pairing up the electrons. To visualize these results some organic reaction mechanisms (the thermal ring aperture of cyclobutene and cyclohexa-1,3-diene) have been selected, indicating both the generality and utility of this type of analysis. [-]
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