Table 5.
Calculated relative energies (kcal/mol) for anionic (ΔGA) and cationic (ΔGC) forms of 5FU in water.
| Method | Solvation Model (α) a | Anions | Cations | ||
|---|---|---|---|---|---|
| Form | ΔGA | Form | ΔGC | ||
| B3LYP/ | pcm (1,2) | DN1 | 0.00 | PO4 | 0.00 |
| 6-311++G** | (1a) | DN3 | 4.10 | PO4’ | 2.59 |
| 1 | PO2’ | 3.13 | |||
| PO2 | 3.73 | ||||
| smd (1,0) | DN1 | 0.00 | PO4 | 0.00 | |
| (1c) | DN3 | 1.39 | PO2’ | 0.37 | |
| PO2 | 0.99 | ||||
| B3LYP/ | pcm (1,2) | DN1 | 0.00 | PO4 | 0.00 |
| aug-cc-pVDZ | (2a) | DN3 | 3.86 | PO4’ | 2.64 |
| 2 | PO2’ | 3.53 | |||
| PO2 | 3.82 | ||||
| M062X/ | pcm (1,2) | DN1 | 0.00 | PO4 | 0.00 |
| 6-311++G** | (3a) | DN3 | 3.63 | PO2’ | 2.51 |
| 3 | PO4’ | 2.58 | |||
| PO2 | 2.90 | ||||
| smd (1,0) | DN1 | 0.00 | PO4 | 0.00 | |
| (3c) | DN3 | 0.91 | PO2 | 1.00 | |
| M062X/ | pcm (1,2) | DN1 | 0.00 | PO4 | 0.00 |
| aug-cc-pVDZ | (4a) | DN3 | 3.38 | PO4’ | 2.65 |
| 4 | PO2’ | 2.75 | |||
| PO2 | 2.95 | ||||
| WB97XD/ | smd (1,2) | DN1 | 0.00 | PO4 | 0.00 |
| 6-31+G** | (5b) | DN3 | 1.93 | PO4’ | 0.80 |
| 5 | PO2’ | 0.94 | |||
| PO2 | 0.97 | ||||
| smd (1,0) | DN1 | 0.00 | PO4 | 0.00 | |
| (5c) | DN3 | 0.86 | PO2 | 1.46 | |
| WB97XD/ | smd (1,2) | DN1 | 0.00 | PO4 | 0.00 |
| 6-311++G** | (6b) | DN3 | 2.03 | PO4’ | 0.71 |
| 6 | PO2 | 0.78 | |||
| PO2’ | 0.79 | ||||
| smd (1,0) | DN1 | 0.00 | PO4 | 0.00 | |
| (6c) | DN3 | 0.98 | PO2 | 1.30 | |
| M052X/ | smd (1,2) | DN1 | 0.00 | PO4 | 0.00 |
| 6-31+G** | (7b) | DN3 | 1.63 | PO2’ | 0.76 |
| 7 | PO4’ | 0.77 | |||
| PO2 | 0.79 | ||||
| smd (1,0) | DN1 | 0.00 | PO4 | 0.00 | |
| (7c) | DN3 | 0.56 | PO2 | 1.31 | |
| M052X/ | smd (1,2) | DN1 | 0.00 | PO4 | 0.00 |
| 6-311++G** | (8b) | DN3 | 1.81 | PO2 | 0.56 |
| 8 | PO2’ | 0.61 | |||
| PO4’ | 0.66 | ||||
a Methods of calculations are assigned by numbers 1–8, the solvation models are assigned by letters a–c.