Table 5.
The quantum chemical reactivity identifiers for the compound (7), at B3LYP/6–311++G(d,p).
| Conformers | I | II | III | IV | V | VI |
|---|---|---|---|---|---|---|
| Vacuum | ||||||
| HOMO | -0.200 | -0.200 | -0.198 | -0.200 | -0.197 | -0.201 |
| LUMO | -0.018 | -0.019 | -0.016 | -0.016 | -0.015 | -0.017 |
| ΔE | 4.941 | 4.926 | 4.957 | 4.981 | 4.950 | 5.019 |
| μ | -2.958 | -2.988 | -2.916 | -2.939 | -2.894 | -2.965 |
| η | 2.471 | 2.463 | 2.478 | 2.490 | 2.475 | 2.509 |
| ω | 1.771 | 1.812 | 1.715 | 1.734 | 1.692 | 1.751 |
| ΔN | 1.197 | 1.213 | 1.176 | 1.180 | 1.169 | 1.181 |
| CHCl3 | ||||||
| HOMO | -0.204 | -0.203 | -0.202 | -0.203 | -0.203 | -0.204 |
| LUMO | -0.021 | -0.021 | -0.020 | -0.020 | -0.019 | -0.020 |
| ΔE | 4.961 | 4.932 | 4.954 | 4.972 | 5.009 | 5.011 |
| μ | -3.060 | -3.049 | -3.029 | -3.043 | -3.012 | -3.049 |
| η | 2.481 | 2.466 | 2.477 | 2.486 | 2.505 | 2.505 |
| ω | 1.887 | 1.885 | 1.852 | 1.862 | 1.812 | 1.855 |
| ΔN | 1.233 | 1.236 | 1.223 | 1.224 | 1.203 | 1.217 |
∗HOMO and LUMO energies, ΔE, χ, η, ω and ΔNmax are given in eV. Abbreviations are ΔE, Energy Gap; χ, electronic chemical potential; η, global hardness; ω, electrophilicity; ΔN, max. charge transfer capability index.