Table 5. Quantum Chemical Parameters for the Neutral Complexes of W-XY (X = Ge, Sn, Pb; Y = B–Tl) with the DFT at the BP86/def2-TZVPP Levela.
| complex | EHOMO (eV) | ELUMO (eV) | ΔE (eV) (ELUMO – EHOMO) | I = −EHOMO | A = −ELUMO | χ = (I + A)/2 |
|---|---|---|---|---|---|---|
| W-GeB | –3.35 | –1.43 | 1.92 | 3.35 | 1.43 | 2.39 |
| W-GeAl | –4.57 | –2.29 | 2.28 | 4.57 | 2.29 | 3.43 |
| W-GeGa | –4.60 | –2.45 | 2.15 | 4.60 | 2.45 | 3.53 |
| W-GeIn | –4.83 | –3.02 | 1.81 | 4.83 | 3.02 | 3.92 |
| W-GeTl | –4.83 | –3.54 | 1.29 | 4.83 | 3.54 | 4.19 |
| W-SnB | –3.43 | –1.35 | 2.08 | 3.43 | 1.35 | 2.39 |
| W-SnAl | –4.48 | –2.20 | 2.28 | 4.48 | 2.20 | 3.34 |
| W-SnGa | –4.55 | –2.44 | 2.11 | 4.55 | 2.44 | 3.50 |
| W-SnIn | –4.78 | –3.05 | 1.73 | 4.78 | 3.05 | 3.91 |
| W-SnTl | –4.81 | –3.54 | 1.27 | 4.81 | 3.54 | 4.17 |
| W-PbB | –3.53 | –1.38 | 2.15 | 3.53 | 1.38 | 2.45 |
| W-PbAl | –4.45 | –2.14 | 2.31 | 4.45 | 2.14 | 3.29 |
| W-PbGa | –4.54 | –2.47 | 2.07 | 4.54 | 2.47 | 3.49 |
| W-PbIn | –4.76 | –3.05 | 1.71 | 4.76 | 3.05 | 3.90 |
| W-PbTl | –4.81 | –3.52 | 1.29 | 4.81 | 3.52 | 4.16 |
a
ΔE (eV) was calculated from EHOMO and ELUMO values; electronegativites (χ) were obtained from ionization potential (I) and electron affinity (A).