Computed delocalization energies and extra cyclic resonance energies (ECRE) at the VBSCF level (kcal mol−1), the NICS(1)zz values (in ppm), the multicenter index (MCI) and integrated induced ring-current (Jint, in nA/T) passing the An–N bond by PBE0/ECP60MDF for the highest spin state.
| Species | ΔEAn–N | ΔEπ | ΔEσ | ΔETot | ECREπ | ECREσ | ECRETot | NICS(1)zz | MCI (4) | MCI (3) | J int, b |
|---|---|---|---|---|---|---|---|---|---|---|---|
| U2N2 | 2.0 | 41.9 | 32.9 | 77.0 | 41.5 | 32.5 | 76.3 | −84.7 | 0.485 | 0.687 | 26.4 (23.7) |
| Pa2N2 | 1.9 | 42.6 | 33.3 | 77.9 | 42.3 | 33.0 | 77.3 | −46.0 | 0.478 | 0.693 | 23.8 (30.4) |
| Th2N2 | 1.9 | 40.5 | 30.2 | 72.7 | 40.2 | 29.9 | 72.1 | −8.9 | 0.445 | 0.697 | 12.6 (13.6) |
| Ac2N2a | 2.0 (2.5) | 30.2 (35.0) | 21.6 (25.7) | 53.1 (61.5) | 29.9 (34.5) | 21.3 (25.2) | 52.6 (60.4) | −9.9 | 0.382 | 0.684 | 10.0 |
| [U2N2]+ | 2.2 | 45.8 | 35.4 | 83.7 | 45.4 | 35.1 | 82.9 | −97.6 | 0.478 | 0.680 | 36.9 |
| Mol I | 3.0 | 49.8 | 38.4 | 90.9 | 49.6 | 38.2 | 90.4 | −35.7 | 0.491 | 0.653 | — |
| Mol II | 3.7 | 45.7 | 34.4 | 81.8 | 45.4 | 34.1 | 81.0 | −53.7 | 0.507 | 0.726 | — |
| Mol III | 1.8 | 45.2 | 32.4 | 80.1 | 45.0 | 32.2 | 79.7 | −20.1 | 0.439 | 0.701 | — |
a
The data in parenthesis are obtained with the BLW method at the PBE0 level.
b
The data in parenthesis refer to the singlet state.