Research Article
[4+2] versus [2+2] Homodimerization in P(V) Derivatives of 2,4-Disubstituted Phospholes
Table 6
Comparison of NICS(0) (ppm) and HOMO-LUMO gap (eV) for three disubstituted phospholes and their oxides.
| | X | | | | |
| lone pair
(1) | NICS(0) | -2.83 | -3.09 | -2.62 | | Δ(HOMO-LUMO) | 3.968 | 4.770 | 4.898 |
| O
(2) | NICS(0) | 1.41 | 1.79 | 1.22 | | Δ(HOMO-LUMO) | 3.698 | 4.458 | 4.646 |
| S
(4) | NICS(0) | 0.58 | 0.92 | 0.40 | | Δ(HOMO-LUMO) | 3.555 | 3.848 | 4.142 |
| Se
(6) | NICS(0) | 0.34 | 0.62 | 0.20 | | Δ(HOMO-LUMO) | 3.262 | 3.475 | 3.761 |
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