Table 3 GIAO MP2/6-311G(d, p) calculated 1H chemical shielding (δ/ppm) for isolated and monohydrated 2TX
From: An ab initioand AIM investigation into the hydration of 2-thioxanthine
atom number | H2O | 2TX | I | II | III | IV | V | VI | VII |
|---|---|---|---|---|---|---|---|---|---|
12 | --- | 7.76 | 11.25 | 7.87 | 7.74 | 7.76 | 11.67 | 7.84 | 7.72 |
13 | --- | 8.75 | 8.72 | 13.15 | 8.75 | 8.78 | 8.76 | 8.73 | 8.78 |
14 | --- | 7.24 | 7.23 | 7.27 | 7.16 | 7.86 | 7.22 | 7.26 | 8.69 |
15 | --- | 7.93 | 7.96 | 8.07 | 11.21 | 7.83 | 8.01 | 12.33 | 7.88 |
17 | 0.11 | --- | 2.87 | 4.68 | 3.49 | 2.74 | 3.13 | 3.32 | 0.70 |
18 | 0.11 | --- | 1.11 | 1.17 | 1.16 | 0.19 | 1.21 | 1.37 | 0.70 |