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Intramolecular SEAr reactions of phosphorus compounds: computational approach to the synthesis of π-extended heterocycles

The reaction mechanism associated with the synthesis of phosphorus-based heteropolyaromatic architectures was investigated by DFT calculations at the B3LYP-D3/6-311+G(D) level of theory. The aim of this study is to provide essential information for the future development of improved polycyclic organ...

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Hauptverfasser: Larrañaga, Olatz (VerfasserIn) , Romero-Nieto, Carlos (VerfasserIn) , Cózar, Abel de (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 18 September 2017
In: Chemistry - a European journal
Year: 2017, Jahrgang: 23, Heft: 69, Pages: 17487-17496
ISSN:1521-3765
DOI:10.1002/chem.201703495
Online-Zugang:Verlag, Volltext: http://dx.doi.org/10.1002/chem.201703495
Verlag, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201703495
Volltext
Verfasserangaben:Olatz Larrañaga, Carlos Romero‐Nieto and Abel de Cózar

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520 |a The reaction mechanism associated with the synthesis of phosphorus-based heteropolyaromatic architectures was investigated by DFT calculations at the B3LYP-D3/6-311+G(D) level of theory. The aim of this study is to provide essential information for the future development of improved polycyclic organophosphorus materials. To that end, the impact of the structure of the initial reactant and/or the intermediates structure on the mechanistic features and energetic profiles of the phosphorus cyclization process was studied. Moreover, the reactivity parameters were analyzed in detail in a conceptual DFT framework and the underlying reactivity trends were extracted. Thus, these findings provide important insights for a rational design of polycyclic phosphorus compounds. 
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