The physico-chemical mechanism of the tautomerisation via the DPT of the long Hyp∗·Hyp Watson-Crick base pair containing rare tautomer: A QM and QTAIM detailed look

- Hyp∗·Hyp ↔ Hyp·Hyp∗ tautomerisation occurs via synchronous concerted mechanism.
- We established that Hyp∗·Hyp/Hyp·Hyp∗ base pair is dynamically stable structure.
- The 5 key points along the IRC were detected and completely investigated.
- Sweeps of the electron-topological, geometric and energetic parameters were found.