Table 2.
Important electronic transitions and corresponding second-order perturbative stabilization energies in kcal mol−1 (E(2)) for NO2…Li in dimers 2a, 2b and 2c at B3LYP-D3/6-31G(d) level of theory.
| Donor | Composition | Acceptor | Composition | E(2) | |
|---|---|---|---|---|---|
| 2a | LP (C) | 32% s + 68%p | LP* (Li) | 91%s + 9%p | 47.71 |
| LP (O) | 14%s + 86%p | LP* (Li) | 9%s + 91%p | 11.79 | |
| 2b | LP (C) | 32% s + 68%p | LP* (Li) | 91%s + 9%p | 46.01 |
| LP (O) | 17%s + 83%p | LP* (Li) | 9%s + 91%p | 13.02 | |
| 2c | LP (C) | 33% s + 67%p | LP* (Li) | 91%s + 9%p | 44.74 |
| LP (O) | 17%s + 83%p | LP* (Li) | 9%s + 91%p | 12.90 |