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Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors

BACKGROUND: In the present study, we show the correlation of quantum chemical structural descriptors with the activation barriers of the Diels-Alder ligations. A set of 72 non-catalysed Diels-Alder reactions were subjected to quantitative structure-activation barrier relationship (QSABR) under the f...

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Detalles Bibliográficos
Autores principales:	Nandi, Sisir, Monesi, Alessandro, Drgan, Viktor, Merzel, Franci, Novič, Marjana
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	BioMed Central 2013
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4176756/ https://www.ncbi.nlm.nih.gov/pubmed/24171724 http://dx.doi.org/10.1186/1752-153X-7-171

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