. Author manuscript; available in PMC: 2010 Nov 2.

Published in final edited form as: Inorg Chem. 2009 Nov 2;48(21):10346–10357. doi: 10.1021/ic9014866

Table 2.

NICS(0) and NICS(1), in ppm, at the B3LYP/6-311+G(d) Level of Theory for 6-Azahemiporphycene, Porphyrin, Corrole, and Hemiporphycene

ring	NICS(0)	NICS(1)
6-azahemiporphycene	−12.0	−11.0
porphyrin	−15.0	−13.6
corrole	−13.3	−11.9, −12.7^a
hemiporphycene	−12.7	−11.7

Owing to the significant deviation from planarity of the corrole ring, NICS(1) and NICS(−1) values are significantly different, thus both have been reported.