Journal
SYNTHESIS-STUTTGART
Volume 54, Issue 22, Pages 4997-5002Publisher
GEORG THIEME VERLAG KG
DOI: 10.1055/a-1867-0674
Keywords
arynes; aromaticity; DFT calculations; contorted molecules
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Funding
- French Agence Nationale de la Recherche (ANR) [ANR-19-CE07-0041]
- Aix-Marseille University, Centrale Marseille
- Centre National de la Recherche Scientifique (CNRS)
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Visualization of electron delocalization and aromaticity in selected aryne compounds, including nonplanar examples, and their reactions was achieved using multidimensional isotropic magnetic shielding contour maps. The maps showed that aryne compounds are generally less aromatic than the corresponding arene compounds, with aromaticity peaking during the reaction when approaching the transition state.
Visualization of electron delocalization and aromaticity in some selected arynes, including nonplanar examples, and their Diels-Alder or dimerization reactions was achieved through multidimensional isotropic magnetic shielding contour maps. These maps showed that arynes are generally less aromatic than the corresponding arenes, and that aromaticity peaks during their reactions when approaching the transition state.
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