Structural, energetic and tautomeric properties of the T·T∗/T∗·T DNA mismatch involving mutagenic tautomer of thymine: A QM and QTAIM insight

- The propeller-like T·T∗/T∗·T DNA mismatch is dynamically stable structure.
- The lifetime of the T·T∗/T∗·T DNA mismatch is equal to 1.6 × 10−10 s.
- Sweeps of the main physico-chemical parameters of the T·T∗ ↔ T∗·T DPT were found.
- The 5 key points along the IRC were firstly obtained and comprehensively analysed.
- The T∗ mutagenic tautomer is shared with approximately equal probability between DNA strands.