Research Article
DFT Description of Intermolecular Forces between 9-Aminoacridines and DNA Base Pairs
Table 5
Interaction energies of optimized 9-AA 1(a–e)—base-pair complexes calculated at the B3LYP/6-31G* basis set.
| | 9-AA | AT complex Interaction energy (kcal/mol) | GC complex Interaction energy (kcal/mol) |
| | 1(a) | 2.1768 | 22.5185 | | 1(b) | 102.6410 | 26.2384 | | 1(c) | 1.2600 | 51.8498 | | 1(d) | 41.2061 | 52.4651 | | 1(e) | 42.3968 | 66.2667 |
|
|
