Topological Study of the Late Steps of the Artemisinin Decomposition Process: Modeling the Outcome of the Experimentally Obtained Products
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Scholar |
Otros documentos de la autoría: Moles Tena, Pamela; Safont Villarreal, Vicent Sixte; Oliva, Mónica
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Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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http://dx.doi.org/10.1021/jp1064903 |
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Título
Topological Study of the Late Steps of the Artemisinin Decomposition Process: Modeling the Outcome of the Experimentally Obtained ProductsFecha de publicación
2010-12Editor
ACSISSN
1520-6106Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.acs.org/doi/full/10.1021/jp1064903Versión
info:eu-repo/semantics/publishedVersionResumen
By using 6,7,8-trioxabicyclo[3.2.2]nonane as the artemisinin model and dihydrated Fe(OH)2 as the heme model, we report a theoretical study of the late steps of the artemisinin decomposition process. The study offers ... [+]
By using 6,7,8-trioxabicyclo[3.2.2]nonane as the artemisinin model and dihydrated Fe(OH)2 as the heme model, we report a theoretical study of the late steps of the artemisinin decomposition process. The study offers two viewpoints: first, the energetic and geometric parameters are obtained and analyzed, and hence, different reaction paths have been studied. The second point of view uses the electron localization function (ELF) and the atoms in molecules (AIM) methodology, to conduct a complete topological study of such steps. The MO analysis together with the spin density description has also been used. The obtained results agree nicely with the experimental data, and a new mechanistic proposal that explains the experimentally determined outcome of deoxiartemisinin has been postulated. [-]
Publicado en
Journal of Physical Chemistry B, 2011, 115 (2)Derechos de acceso
Copyright © 2010 American Chemical Society
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