Multidimensional Isotropic Magnetic Shielding Contour Maps for the Visualization of Aromaticity in ortho-Arynes and Their Reactions

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.

Automated summary

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.