Table 4. In vacuo computed dipole moments μ (Debye), mean polarizabilities 〈α〉 (a.u.), first-order static hyperpolarizabilities βtot (10−30 cm5 esu−1), second-order susceptibilities χ(2) (pm V−1), second-order susceptibility ratios, E HOMO, E LUMO and ΔE (a.u.) with respect to sucrose values.
| Fragment1 | Fragment2 | ||||
|---|---|---|---|---|---|
| CaDGalBr | CaDGalI | CaDGalBr | CaDGalI | DGal | |
| μ | 24.93 | 26.43 | 21.57 | 19.41 | 26.13 |
| 〈α〉 | 868.442 | 880.400 | 782.787 | 807.653 | 681.773 |
| βtot | 9.4 | 14.9 | 7.8 | 14.3 | 7.4 |
| χ(2) | 1.55 | 2.28 | 1.42 | 2.35 | 1.55 |
| χ(2)/χ(2) sucrose | 0.85 | 1.25 | 0.78 | 1.29 | 0.85 |
| E HOMO | −0.20328 | −0.19556 | −0.22553 | −0.20715 | −0.19248 |
| E LUMO | −0.02593 | −0.03832 | −0.03929 | −0.02404 | −0.15356 |
| ΔE | 0.17735 | 0.15724 | 0.18624 | 0.18311 | 0.03892 |