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Are nucleus-independent (NICS) and 1H NMR chemical shifts good indicators of aromaticity in π-stacked polyfluorenes?
| Content Provider | Semantic Scholar |
|---|---|
| Author | Osuna, Sílvia Poater, Jordi Bofill, Josep Maria Alemany, Pere Solà, Miquel |
| Copyright Year | 2006 |
| Abstract | We have analyzed the change of local aromaticity in a series of polyfluorene compounds with the increase of the number of p-stacked layers. The local aromaticity of the aromatic and non-aromatic rings of polyfluorenes remains unchanged when going from one to four layers of p-stacked rings according to HOMA, PDI, and FLU aromaticity descriptors. On the contrary, experimental 1 H NMR chemical shifts indicate a reduction of the aromaticity of p-stacked rings with the increase of the number of layers. Calculated NICS also show a change of aromaticity, but opposite to the tendency given by the 1 H NMR chemical shifts. We show that this increase (decrease) of local aromaticity in superimposed aromatic rings indicated by NICS ( 1 H NMR) is not real but the result of the coupling between the magnetic fields generated by the p-stacked rings. 2006 Elsevier B.V. All rights reserved. |
| Starting Page | 191 |
| Ending Page | 195 |
| Page Count | 5 |
| File Format | PDF HTM / HTML |
| DOI | 10.1016/j.cplett.2006.06.109 |
| Volume Number | 428 |
| Alternate Webpage(s) | http://iqc.udg.es/articles/pdf/iqc529.pdf |
| Alternate Webpage(s) | https://doi.org/10.1016/j.cplett.2006.06.109 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
