Fig. 5: Computational characterization of the aromaticity of the synthesized undecacene and tetraazaundecacenes.
From: On-surface synthesis and characterization of nitrogen-substituted undecacenes
a NICSπzz(1) patterns (each cycle is represented by the NICSπzz(1) evaluated at the center) and π-ACID plot (magnetic field is applied perpendicular to the plane of the system, pointing toward the reader; red arrows indicate aromatic diatropic and blue arrows anti-aromatic paratropic ring current) for the closed-shell solution of the undecacene 4. b NICSπzz(1) pattern and π-ACID plot for closed-shell solution of the tetraazaundecacene 3. c NICSπzz(1) pattern and π-ACID plot for the hydrogenated tetraazaundecacene 1. d NICSπzz(1) pattern and π-ACID plot for the hydrogenated tetraazaundecacene with edge-fused five-membered rings 2. All π-ACID plots are showing the isosurface at isovalue 0.05 a.u.
