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...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
18 September 2017
|
| In: |
Chemistry - a European journal
Year: 2017, Volume: 23, Issue: 69, Pages: 17487-17496 |
| ISSN: | 1521-3765 |
| DOI: | 10.1002/chem.201703495 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1002/chem.201703495 Verlag, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201703495 
|
| Author Notes: | Olatz Larrañaga, Carlos Romero‐Nieto and Abel de Cózar |
| Summary: | 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. |
|---|---|
| Item Description: | Gesehen am 26.09.2018 |
| Physical Description: | Online Resource |
| ISSN: | 1521-3765 |
| DOI: | 10.1002/chem.201703495 |