I_h Symmetrical (4,6)-Fullerenes and Their Local Ring Aromaticity: A First Principle Study

Table 2

The global and local NICS values of the individual n-rings in some typical π-conjugated systems^a.

		NICS(1)	NICS(1)^L	NICS(−1)	NICS(−1)^L	NICS^0	NICS^0L
C6H6	6	−11.2	−12.0
Antikekulene	4	4.7	−4.3
	6	−1.8	−7.1
	12	3.8	−4.1
	5	6.4	1.0	3.1	−3.6	4.8	−1.3
	6	−0.5	−8.6	−5.2	−6.6	−2.9	−7.6
	4	5.1	−3.9	11.6	3.7	8.4	−0.1
	6	0.8	−9.4	6.8	−3.1	3.8	−6.3
	10	2.2	−4.6	7.2	−3.7	4.7	−4.2

^aThe -ring (), the global NICS values at 1 Å above (NICS(1)) and below (NICS(−1)) the ring, the local NICS values at 1 Å above (NICS(1)^L) and below (NICS(−1)^L) the ring, and the average values for the global NICS (NICS⁰) and local NICS (NICS^0L).