Table 5 Calculated energy values of title compound by B3LYP/6–311 + + G(d, p) for gas and solvents
Parameters (eV) | Gas | DCM | Methanol | Ethyl acetate |
|---|---|---|---|---|
EHOMO | −9.6629 | −7.209 | −7.1472 | −7.301 |
ELUMO | −6.2082 | −1.941 | −2 | −1.999 |
Energy band gap (ΔE) | 3.455 | 7.209 | 7.147 | 7.301 |
Ionization potential | 9.6629 | 1.941 | 1.997 | 1.999 |
Electron affinity | 6.2082 | 5.268 | 5.150 | 5.302 |
Chemical hardness | 1.727 | 4.575 | 4.572 | 4.650 |
Chemical Softness | 0.289 | −4.575 | −4.572 | −4.650 |
Electro negativity | 7.936 | 2.634 | 2.575 | 2.651 |
Chemical potential | −7.936 | 0.190 | 0.194 | 0.189 |
Electrophilicity index | 18.228 | 3.973 | 4.059 | 4.078 |
Electron donating capability (ω−) | 22.412 | 1.737 | 1.776 | 1.754 |
Electron accepting capability (ω+) | 14.476 | 6.590 | 6.667 | 6.735 |
Net electrophilicity (\(\:{\:{\upomega\:}}_{-}^{+}\)) | 36.889 | 2.015 | 2.095 | 2.085 |
