Research Article
Prediction of the Linear and Nonlinear Optical Properties of a Schiff Base Derivatives via DFT
Table 3
Comparison of selected geometric data for EPAF (°) from calculated DFT-Solvent and X-ray data.
| | | ε | RMSD | C6-C1-O1 | C8-N1-C7 | N1-C7-C4 | C14-N2-C11 | N2-C14-C15 | N3-C15-C14 |
| | EPAF-X-Ray | | | 120.3 | 123.4 | 112.3 | 121.5 | 122.2 | 115.9 | | Gas-phase | 1.000 | 0.498 | 122.9 | 122.7 | 110.8 | 121.5 | 122.1 | 115.4 | | Argon | 1.430 | 0.502 | 122.8 | 122.7 | 110.8 | 121.6 | 122.1 | 115.4 | | Heptane | 1.911 | 0.502 | 122.8 | 122.8 | 110.8 | 121.6 | 122.2 | 115.4 | | Toluene | 2.374 | 0.501 | 122.8 | 122.8 | 110.8 | 121.6 | 122.2 | 115.4 | | Chloroform | 4.711 | 0.546 | 122.8 | 122.7 | 110.8 | 121.6 | 122.3 | 115.3 | | ChloroBezene | 5.697 | 0.542 | 122.8 | 122.7 | 110.8 | 121.6 | 122.3 | 115.3 | | Tetrahydrofuran | 7.426 | 0.544 | 122.8 | 122.7 | 110.7 | 121.6 | 122.4 | 115.3 | | DichloroMethane | 8.930 | 0.544 | 122.7 | 122.8 | 110.7 | 121.6 | 122.4 | 115.3 | | DiChloroEthane | 10.125 | 0.544 | 122.7 | 122.8 | 110.7 | 121.6 | 122.4 | 115.3 | | 2-Methyl-2-Propanol | 12.470 | 0.543 | 122.7 | 122.7 | 110.7 | 121.6 | 122.4 | 115.3 | | 1-Butanol | 17.332 | 0.543 | 122.7 | 122.7 | 110.7 | 121.6 | 122.4 | 115.3 | | Acetone | 20.493 | 0.543 | 122.7 | 122.7 | 110.7 | 121.6 | 122.4 | 115.3 | | Ethanol | 24.852 | 0.543 | 122.7 | 122.7 | 110.7 | 121.6 | 122.4 | 115.3 | | Methanol | 32.613 | 0.543 | 122.7 | 122.7 | 110.7 | 121.6 | 122.4 | 115.3 | | Acetonitrile | 35.688 | 0.543 | 122.7 | 122.7 | 110.7 | 121.7 | 122.4 | 115.3 | | DMSO | 46.826 | 0.543 | 122.7 | 122.7 | 110.7 | 121.7 | 122.4 | 115.2 | | FormicAcid | 51.100 | 0.543 | 122.7 | 122.7 | 110.7 | 121.7 | 122.4 | 115.2 | | Water | 78.355 | 0.543 | 122.7 | 122.7 | 110.7 | 121.7 | 122.4 | 115.2 | | Formamide | 108.940 | 0.543 | 122.7 | 122.7 | 110.7 | 121.7 | 122.4 | 115.2 | | n-MethylFormamide-mixture | 181.560 | 0.542 | 122.7 | 122.7 | 110.7 | 121.7 | 122.4 | 115.2 |
|
|
