TABLE 3.
NICS (1) values for 1–8.
| NICS (ppm) | 1 | 2 | 3 | 4 |
|---|---|---|---|---|
| a Thiophene ring NICS (1) | −19.68 | −19.88 | −22.57 | −22.54 |
| b Thiophene ring NICS (1) | −24.61 | −20.83 | −22.43 | −21.04 |
| c Thiophene ring NICS (1) | −22.89 | −19.42 | −21.41 | −21.01 |
| d Pyrrole/thiophene ring NICS (1) | −1.02 | −1.35 | −1.92 | −1.81 |
| e Thiophene/selenophene ring NICS (1) | −16.69 | −18.62 | −8.10 | −8.93 |
| f Pyrrole/thiophene ring NICS (1) | −1.47 | −1.78 | −1.18 | −1.42 |
| g Intramolecular critical point NICS (1) | −18.09 | −17.20 | −18.52 | −19.74 |
| h Intramolecular critical point NICS (1) | −17.28 | −16.63 | −18.74 | −18.38 |
| i Intramolecular critical point NICS (1) | −18.86 | −16.87 | −17.01 | −19.92 |
| j Intramolecular critical point NICS (1) | −18.00 | −16.73 | −17.41 | −18.28 |
| k Molecular ring left NICS (1) | −20.56 | −21.21 | −17.43 | −18.12 |
| NICS (ppm) | 5 | 6 | 7 | 8 |
| a Pyrrole ring NICS (1) | −21.95 | −20.96 | −18.35 | −21.36 |
| b Thiophene ring NICS (1) | −0.63 | −0.29 | −0.22 | −0.56 |
| c Thiophene ring NICS (1) | −19.95 | −19.20 | −18.18 | −22.42 |
| d Pyrrole/thiophene ring NICS (1) | −1.15 | −0.68 | −0.77 | −0.92 |
| e Thiophene/selenophene ring NICS (1) | −15.18 | −15.85 | −7.53 | −7.96 |
| f Pyrrole/thiophene ring NICS (1) | −1.13 | −0.79 | −0.68 | −0.86 |
| g Intramolecular critical point NICS (1) | −16.44 | −17.16 | −16.22 | −17.02 |
| h Intramolecular critical point NICS (1) | −16.20 | −17.38 | −16.83 | −18.34 |
| i Intramolecular critical point NICS (1) | −16.34 | −17.74 | −16.67 | −19.02 |
| j Intramolecular critical point NICS (1) | −16.40 | −17.77 | −16.07 | −17.34 |
| k Molecular ring left NICS (1) | −16.54 | −16.91 | −15.38 | −15.67 |