Table 6. Ratio between the average second-order susceptibilities of the two fragments with respect to the sucrose values obtained from in vacuo calculations, ratio between the average second-order squared susceptibility tensor elements with respect to crystalline sucrose as estimated through bulk calculations, and ratio between the second-harmonic signal at 532 nm produced by powdered samples and that of standard sucrose under the same experimental conditions, for compounds CaDGalBr, CaDGalI and 2-deoxy-β-D-galactose.
| CaDGalBr | CaDGalI | DGal | ||
|---|---|---|---|---|
| In vacuo (DFT:B3LYP) | χ(2)/χ(2) sucrose | 0.82 | 1.27 | 0.85 |
| Bulk (DFT:PBE0) | 〈dijk 2〉/〈dijk 2〉sucrose | 1.50 | 5.60 | 1.80 |
| SHG measurements | I 2ω/I 2ω sucrose | 0.64 | 0.78 | 1.20 |