Table 1. NICS(0)iso and NICS(0)zz (all units ppm) at the Centers of Porphyrin Nanorings in Their S0 and T1 States at the B3LYP/6-31G* Level of Theory.
S0 ground state |
T1 excited state |
|||
---|---|---|---|---|
iso | zz | iso | zz | |
c-P5 | –2.5 | –0.1 | 1.6 | 10.3 |
c-P6 | –1.4 | 1.1 | –5.4 | –12.2 |
c-P7 | –1.2 | 0.5 | 0.4 | 2.1 |
c-P8 | –0.9 | 0.5 | –1.3 | –1.5 |