Table 2.
Calculated EH, EL, energy gap (Eg), dipole moment (), and other quantum chemical parameters as electronegativity (), chemical potential (), chemical hardness () of the BTC, CBTC, BBTC, MBTC, MOBTC and FMTC MSsin gaseous obtained by CAM-B3LYP/6-311G + + (2d, 2p) level of theory
| MSs | EH (eV) | EL (eV) | Eg(eV) | μ (D) | χ (eV) | ρ (eV) | η (eV) |
|---|---|---|---|---|---|---|---|
| BTC | -7.900 | -0.893 | 7.007 | 10.40 | 4.3965 | -4.396 | 3.503 |
| CBTC | -7.828 | -0.932 | 6.896 | 6.301 | 4.380 | -4.380 | 3.448 |
| BBTC | -7.917 | -1.027 | 6.890 | 6.301 | 4.472 | -4.472 | 3.445 |
| MBTC | -7.670 | -0.823 | 6.847 | 7.182 | 4.246 | -4.246 | 3.423 |
| MOBTC | -7.379 | -0.786 | 6.593 | 8.489 | 4.082 | -4.082 | 3.296 |
| FMTC | -6.168 | -2.186 | 3.982 | 8.016 | 4.177 | -4.177 | 1.991 |