| |
Electrophilicities (eV) |
Nucleophilicities |
| Molecule |
Parr |
Chattaraj |
Present work |
Parr |
Chattaraj |
Present work |
| I2 |
2.6 |
3.088 |
3.104 |
0.385 |
0.323 |
0.322 |
| BrI |
2.629 |
3.245 |
3.24 |
0.381 |
0.308 |
0.308 |
| S2 |
1.98 |
2.334 |
2.336 |
0.505 |
0.428 |
0.428 |
| Br2 |
2.68 |
3.409 |
3.406 |
0.373 |
0.293 |
0.294 |
| Cl2 |
3.31 |
3.677 |
3.681 |
0.302 |
0.271 |
0.272 |
| P2 |
1.56 |
1.619 |
1.619 |
0.641 |
0.617 |
0.617 |
| SO |
1.78 |
2.336 |
2.315 |
0.562 |
0.428 |
0.432 |
| CH |
1.83 |
1.984 |
1.974 |
0.546 |
0.504 |
0.506 |
| O2 |
1.88 |
2.338 |
2.338 |
0.532 |
0.427 |
0.427 |
| OH |
2.481 |
2.165 |
2.172 |
0.403 |
0.462 |
0.46 |
| NH |
1.786 |
1.909 |
1.921 |
0.559 |
0.524 |
0.521 |
| F2 |
3.493 |
3.864 |
3.864 |
0.286 |
0.258 |
0.258 |
| CS2 |
1.64 |
2.203 |
2.195 |
0.609 |
0.454 |
0.456 |
| COS |
1.58 |
2.204 |
1.984 |
0.632 |
0.454 |
0.504 |
| SO2 |
2.01 |
2.337 |
2.278 |
0.497 |
0.428 |
0.439 |
| O3 |
2.419 |
2.338 |
2.338 |
0.413 |
0.428 |
0.428 |
| NH2 |
1.71 |
1.94 |
1.948 |
0.585 |
0.515 |
0.514 |
| N2O |
1.7 |
1.977 |
2.003 |
0.588 |
0.505 |
0.499 |
| POCl3 |
2.048 |
2.851 |
2.91 |
0.488 |
0.35 |
0.344 |
| SO3 |
2.168 |
2.337 |
2.289 |
0.461 |
0.428 |
0.437 |
| C2H2 |
1.62 |
1.984 |
1.961 |
0.617 |
0.504 |
0.509 |
| CH3 |
1.26 |
1.994 |
1.972 |
0.793 |
0.502 |
0.507 |
| HNO3 |
1.72 |
2.156 |
2.163 |
0.581 |
0.464 |
0.463 |
| C6H4O2 |
2.147 |
2.035 |
2.015 |
0.466 |
0.491 |
0.496 |
| LiF |
2.41 |
2.014 |
3.12 |
0.414 |
0.496 |
0.321 |
| LiCl |
2.08 |
1.905 |
2.75 |
0.48 |
0.525 |
0.364 |
| LiBr |
1.77 |
1.878 |
2.51 |
0.564 |
0.532 |
0.398 |
| NaF |
2.26 |
2.014 |
3.12 |
0.442 |
0.496 |
0.321 |
| NaCl |
2.78 |
1.905 |
2.75 |
0.359 |
0.525 |
0.36 |
| NaBr |
1.95 |
1.85 |
2.51 |
0.513 |
0.541 |
0.398 |
| KF |
2.06 |
1.85 |
3.19 |
0.485 |
0.541 |
0.314 |
| KCl |
2.28 |
1.769 |
2.82 |
0.438 |
0.565 |
0.355 |
|
