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

It was revealed by thorough study of the T·T∗ (C1) ↔ T∗·T (C1) tautomerisation via the synchronous concerted double proton transfer (DPT) through the TS (C2v) that the T·T∗/T∗·T H-bonded mismatch is dynamically stable non-planar complex with a lifetime 1.6 × 10−10 s. The 5 key points were firstly detected and completely investigated along the intrinsic reaction coordinate of the DPT tautomerisation. The reported data allow us to suggest that the T∗ mutagenic tautomer of the thymine (T) is shared with approximately equal probability between two DNA strands during the dissociation of the mispair by DNA polymerase.