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. 2022 Jun 13;7(25):21939–21945. doi: 10.1021/acsomega.2c02291

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
a

All calculations were performed at the PBE0/6-311++G** level. Benzene (B) is taken as the most aromatic.