Table 3 The calculated quantum chemical parameters obtained from DFT/6-311G + + (p,d)for neutral and protonated compounds in gas and water solvent.
Compound | I.P | EA | η | σ | X | µ | \(\mathcal{W}\) | ∆N | TNC | ΔEback donation | D |
|---|---|---|---|---|---|---|---|---|---|---|---|
Gas(Neutral) | |||||||||||
1 | 6.261 | 1.611 | 2.325 | 0.430 | 3.936 | − 3.936 | 3.332 | 0.244 | 3.028 | − 0.582 | 1.977 |
2 | 6.262 | 1.615 | 2.323 | 0.430 | 3.939 | − 3.939 | 3.338 | 0.243 | 3.73 | − 0.581 | 2.870 |
3 | 6.214 | 1.570 | 2.322 | 0.431 | 3.890 | − 3.890 | 3.255 | 0.254 | 4.309 | − 0.580 | 2.580 |
Aqueous(Neutral) | |||||||||||
1 | 6.427 | 1.712 | 2.359 | 0.423 | 4.070 | − 4.070 | 3.510 | 0.212 | 3.450 | − 0.590 | 2.730 |
2 | 6.416 | 1.700 | 2.357 | 0.424 | 4.058 | − 4.058 | 3.490 | 0.215 | 4.040 | − 0.589 | 3.960 |
3 | 6.413 | 1.710 | 2.356 | 0.425 | 4.060 | − 4.056 | 3.500 | 0.214 | 4.690 | − 0.580 | 3.220 |
Gas(protonated) | |||||||||||
1 | 9.632 | 5.738 | 1.947 | 0.514 | 4.921 | − 4.921 | 6.220 | 0.038 | 3.66 | − 0.487 | 7.163 |
2 | 9.562 | 5.63 | 1.966 | 0.508 | 4.884 | − 4.884 | 6.068 | 0.047 | 4.194 | − 0.492 | 9.227 |
3 | 9.571 | 5.643 | 1.964 | 0.509 | 4.889 | − 4.889 | 6.086 | 0.046 | 4.281 | − 0.491 | 6.969 |
Aqueous (Protonated) | |||||||||||
1 | 7.09 | 2.466 | 2.312 | 0.432 | 4.770 | − 4.770 | 4.936 | 0.066 | 3.984 | − 1.156 | 11.529 |
2 | 7.069 | 2.432 | 2.318 | 0.431 | 4.750 | − 4.750 | 4.867 | 0.069 | 4.226 | − 0.159 | 13.309 |
3 | 7.078 | 2.455 | 2.311 | 0.433 | 4.760 | − 4.760 | 4.914 | 0.063 | 4.661 | − 1.155 | 10.308 |
