Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene

Eduardo Chamorro; Juan C. Santos; Badhin Gómez; Renato Contreras; Patricio Fuentealba

doi:10.1063/1.1328397

Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene

Eduardo Chamorro, Juan C. Santos, Badhin Gómez, Renato Contreras, Patricio Fuentealba

Facultad Ciencias Exactas

Resultado de la investigación: Contribución a una revista › Artículo › revisión exhaustiva

25 Citas (Scopus)

Resumen

Topological analysis of electron localization function (ELF) using electron density for the investigation of sigmatropic shift of fluorine was presented. The ionic nature of the transition states was supported by the absence of fluorine and allyl fragment connecting polisynaptic basin. The role C-H bonding interactions in delocalization of electronic charge involved in fluorine migration was also presented.

Idioma original	Inglés
Páginas (desde-hasta)	23-24
Número de páginas	2
Publicación	Journal of Chemical Physics
Volumen	114
N.º	1
DOI	https://doi.org/10.1063/1.1328397
Estado	Publicada - ene. 2001

Áreas temáticas de ASJC Scopus

Física y astronomía (todo)
Química física y teórica

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abstract = "Topological analysis of electron localization function (ELF) using electron density for the investigation of sigmatropic shift of fluorine was presented. The ionic nature of the transition states was supported by the absence of fluorine and allyl fragment connecting polisynaptic basin. The role C-H bonding interactions in delocalization of electronic charge involved in fluorine migration was also presented.",

author = "Eduardo Chamorro and Santos, {Juan C.} and Badhin G{\'o}mez and Renato Contreras and Patricio Fuentealba",

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AU - Gómez, Badhin

AU - Contreras, Renato

AU - Fuentealba, Patricio

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AB - Topological analysis of electron localization function (ELF) using electron density for the investigation of sigmatropic shift of fluorine was presented. The ionic nature of the transition states was supported by the absence of fluorine and allyl fragment connecting polisynaptic basin. The role C-H bonding interactions in delocalization of electronic charge involved in fluorine migration was also presented.

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Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene

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