Data for: Charge Delocalization and Global Aromaticity in a Partially Fused 12-Porphyrin Nanoring
Kopp, Sebastian; Gotfredsen, Henrik; Hergenhahn, Janko; Anderson, Harry;
Data for: Charge Delocalization and Global Aromaticity in a Partially Fused 12-Porphyrin Nanoring
The xyz coordinates for the calculated geometries (B3LYP/6-31G*) of c-P12[b6f6]•(T6A)2, c-P12[b6f6]•(T6B)2 and c-P12[b6f6]•T6A•T6B (shown in Figure 3) and of c-P12[b6f6] (BLYP35/def2-SVP or 6-31+G*) in its neutral, 2+, 4+, 6+, 8+, 2–, 4– and 6– oxidation states.
- University of Oxford United Kingdom
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