Table 1. Percentage of Changes in Aromaticity Measures Based on Delocalization and Reactivity Criteria Used in this Worka.
| system | RCS | NICSzz(1) | ELFπ | LOLπ | MCI | PDI | PDIπ | FLU | PLR | Shannon | GBP |
|---|---|---|---|---|---|---|---|---|---|---|---|
| B | 100.00 | 100.00 | 100.00 | 100.00 | 100.00 | 100.00 | 100.00 | 99.20 | 100.00 | 100.00 | 100.00 |
| MFB | 96.15 | 96.67 | 95.65 | 100.00 | 92.59 | 95.05 | 95.74 | 90.40 | 94.38 | 95.20 | 99.00 |
| 1,2-DFB | 93.31 | 96.67 | 95.65 | 96.83 | 85.60 | 90.57 | 91.69 | 75.20 | 89.47 | 90.70 | 98.07 |
| 1,3-DFB | 92.22 | 93.64 | 94.57 | 95.24 | 84.36 | 89.43 | 90.60 | 78.40 | 87.81 | 90.45 | 98.03 |
| 1,4-DFB | 94.15 | 91.62 | 95.65 | 96.83 | 86.01 | 91.24 | 92.68 | 80.80 | 90.77 | 90.36 | 98.01 |
| 1,2,3-TFB | 89.88 | 89.90 | 93.48 | 95.24 | 78.60 | 85.62 | 87.21 | 57.60 | 83.98 | 86.24 | 97.14 |
| 1,2,4-TFB | 89.80 | 88.89 | 93.48 | 96.83 | 79.42 | 86.10 | 87.98 | 64.00 | 84.86 | 85.94 | 97.09 |
| 1,3,5-TFB | 86.71 | 85.15 | 93.48 | 95.24 | 76.13 | 83.24 | 84.92 | 64.80 | 80.61 | 85.77 | 97.07 |
| 1,2,3,4-TtFB | 87.04 | 86.97 | 92.39 | 96.83 | 72.84 | 81.62 | 83.93 | 42.40 | 80.24 | 81.75 | 96.21 |
| 1,2,4,5-TtFB | 87.04 | 85.96 | 93.48 | 95.24 | 73.25 | 82.19 | 84.59 | 47.20 | 80.91 | 81.48 | 96.17 |
| 1,2,3,5-TtFB | 85.12 | 84.04 | 92.39 | 95.24 | 72.02 | 80.48 | 82.84 | 44.80 | 78.53 | 81.53 | 96.18 |
| PFB | 83.86 | 83.03 | 92.39 | 95.24 | 67.08 | 76.19 | 80.00 | 24.80 | 75.60 | 77.32 | 95.30 |
| HFB | 82.19 | 80.91 | 91.30 | 95.24 | 65.02 | 73.33 | 77.92 | 0.00 | 76.85 | 76.84 | 94.33 |
All calculations were performed at the PBE0/6-311++G** level. Benzene (B) is taken as the most aromatic.