Table 2. Co-ordination Numbers for Certain Atoms in the Systems Simulateda.
| pair (first atom reference) | system 1 | system 2 | system 3 | system 4 | system 5 | system 6 | rmin/nm |
|---|---|---|---|---|---|---|---|
| TODGA(O)–TODGA(O) | 0.96 | 0.70 | 0.67 | 0.88 | 0.73 | 0.60 | 0.61 |
| TODGA(O)–HNO3(H) | 0.12 | 0.30 | 0.44 | 0.13 | 0.29 | 0.44 | 0.36 |
| TODGA(O)–H2O(H) | 0.21 | 0.28 | 0.31 | 0.37 | 0.48 | 0.46 | 0.25 |
| HNO3(N)–HNO3(N) | 0.04 | 0.11 | 0.19 | 0.06 | 0.12 | 0.20 | 0.68 |
| HNO3(N)–H2O(O) | 0.09 | 0.21 | 0.36 | 0.18 | 0.44 | 0.80 | 0.60 |
| H2O(O)–H2O(O) | 0.34 | 0.77 | 1.16 | 0.74 | 1.88 | 3.85 | 0.65 |
a
TODGA(O) refers to a carbonyl oxygen atom in TODGA.