Advances in Condensed Matter Physics / 2019 / Article / Tab 1 / Research Article
Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes Table 1 Molecular geometrical parameters of the studied molecule in gas phase, aqueous solution, and the hollow space of the nanotubes SWCNT(12,0), SWCNT(14,0), and SWCNT(16,0).
Gas Phase Aqueous solution Inside capped-SWCNT(12,0) Inside capped-SWCNT(14,0) Inside capped-SWCNT(16,0) Experimental [4 ] B3LYP 6−31+G(d)B3LYP 6−31+G(d)ONIOM (B3LYP/6−31+G(d):UFF)ONIOM (B3LYP/6−31+G(d):UFF)ONIOM (B3LYP/6−31+G(d):UFF)Bond lengths (Å)N1-C10 1.392 1.388 1.382 1.393 1.391 N1-C7 1.382 1.377 1.381 1.381 1.382 N1-C11 1.471 1.476 1.481 1.470 1.472 N2-C10 1.384 1.385 1.380 1.385 1.384 N2-C9 1.407 1.397 1.405 1.407 1.408 F3-C8 1.345 1.352 1.343 1.345 1.344 O4-C10 1.228 1.231 1.228 1.227 1.228 O5-C9 1.219 1.230 1.218 1.219 1.219 O6-C12 1.415 1.426 1.410 1.416 1.415 C7-C8 1.349 1.350 1.348 1.348 1.349 C8-C9 1.459 1.449 1.453 1.459 1.459 C11-C12 1.534 1.530 1.543 1.534 1.533 Bond angles (°)C10-N1-C7 121.315 121.328 120.132 121.284 121.266 C10-N1-C11 117.662 118.194 118.819 118.043 117.666 C7-N1-C11 120.947 120.473 120.966 120.457 120.997 C10-N2-C9 128.872 128.384 130.159 129.067 128.910 C8-C7-N1 122.075 121.679 123.498 122.288 122.084 C7-C8-F3 120.673 120.775 120.968 120.711 120.725 C7-C8-C9 121.770 121.941 121.267 121.611 121.742 F3-C8-C9 117.557 117.281 117.765 117.667 117.533 O5-C9-N2 121.874 121.850 121.863 121.909 121.865 O5-C9-C8 126.769 126.316 127.708 126.747 126.814 N2-C9-C8 111.357 111.833 110.428 111.341 111.319 O4-C10-N2 122.497 121.976 122.404 122.560 122.546 O4-C10-N1 122.957 123.204 123.087 123.128 122.909 N2-C10-N1 114.543 114.820 114.509 114.311 114.543 N1-C11-C12 113.368 113.328 115.139 113.407 113.723 O6-C12-C11 113.637 113.499 114.512 113.704 113.940