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. 2022 Oct 21;126(43):7864–7873. doi: 10.1021/acs.jpca.2c04856

Table 3. Strength of the Diatropic and Paratropic Contributions (in nA·T–1) to the Net MICD Strength Passing Different Planes in Molecule 3 and Its Dicationa.

plane diatropic paratropic net
Neutral
3A 6.73 –8.53 –1.79
3B 7.46 –7.74 –0.28
3C 7.61 –7.61 0.00
3D 7.49 –7.49 0.00
3E 6.23 –6.23 0.00
3F 34.96 –14.04 20.92
Dication
3A 22.35 –0.28 22.06
3B 37.11 –0.07 37.04
3C 7.68 –7.68 0.00
3D 7.57 –7.57 0.00
3E 6.28 –6.28 0.00
3F 33.09 –14.73 18.35
a

The net current strength vanishes for plane 3C due to symmetry, whereas they vanish in planes 3D and 3E because the current-density vortex is localized as shown in Figure 8.