Table 8. HOMA, NICS(0)zz, and FLU Values for 3[n]CM (M = PP or FU, n = 6–8) and at UB3LYP/6-311G(d,p) (Normal Print) and UM06-2X/6-311G(d,p) (Italics) Levels.
| compound | sym | HOMA T1 | NICS(0)zz T1 | FLU T1 |
|---|---|---|---|---|
| 3[6]CPP | C2h, C1 | 0.588, 0.424 | –41.3, –8.6 | 0.0150, 0.0184 |
| 3[7]CPP | C1, C2 | 0.504, 0.407 | –15.1, –6.2 | 0.0163, 0.0183 |
| 3[8]CPP | C1, C1 | 0.457, 0.403 | –4.7, –5.8 | 0.0169, 0.0181 |
| 3[6]CFU | C6v, C6v | 0.949, 0.858 | –33.1, –16.6 | 0.0088, 0.0122 |
| 3[7]CFU | D7h, D7h | 0.969, 0.841 | –36.3, –10.3 | 0.0085, 0.0131 |
| 3[8]CFU | D8h, C1 | 0.974, 0.808 | –38.2, –3.2 | 0.0084, 0.0143 |