. 2025 Apr 28;16(22):9920–9933. doi: 10.1039/d4sc08696a

Table 2. Calculated bond current strengths (J, in nA T⁻¹), EDDB (in a.u.), and I_ring (in a.u.) values for the studied monocyclic molecules. The numbers in parentheses represent the total number of electrons.

		J [nA T⁻¹]	EDDB_F	I _ring	J ^π [nA T⁻¹]	EDDB_π	J ^σ[nA T⁻¹]	EDDB_σ
C₆I₆	C₆	9.4	5.074	0.627	6.4	5.737 (6)	−2.0	0.623 (12)
C₆I₆	I₆	−1.0	0.227	0.066	6.4	5.737 (6)	−2.0	0.623 (12)
C₆I₆²⁺	C₆	8.6	5.038	0.624	6.6	5.733 (6)	17.6	5.812 (10)
C₆I₆²⁺	I₆	18.7	5.333	0.310	6.6	5.733 (6)	17.6	5.812 (10)
C₅I₅⁻	C₅	9.4	5.470	0.617	8.3	5.569 (6)	−0.2	0.416 (10)
C₅I₅⁻	I₅	0.2	0.108	−0.042	8.3	5.569 (6)	−0.2	0.416 (10)
C₅I₅⁺	C₅	−92.8	1.236	0.478	−83	2.164 (4)	−0.2	0.695 (10)
C₅I₅⁺	I₅	−0.7	0.529	−0.092	−83	2.164 (4)	−0.2	0.695 (10)
C₄I₄	C₄	−12.3	0.211	0.216	−8.6	0.719 (4)	0.5	0.558 (8)
C₄I₄	I₄	0.5	0.073	0.075	−8.6	0.719 (4)	0.5	0.558 (8)
C₄I₄²⁺	C₄	−1.9	1.225	0.459	1.8	1.451 (2)	0.5	0.698 (8)
C₄I₄²⁺	I₄	0.6	0.064	0.055	1.8	1.451 (2)	0.5	0.698 (8)

Table 2. Calculated bond current strengths (J, in nA T−1), EDDB (in a.u.), and Iring (in a.u.) values for the studied monocyclic molecules. The numbers in parentheses represent the total number of electrons.