The influence of isolated and penta-hydrated Zn²⁺ on some of the intramolecular proton-transfer processes of thymine: a quantum chemical study

Abstract

The influence of isolated and penta-hydrated Zn2+ on some of the intramolecular proton-transfer processes of thymine is investigated by DFT modeling.

Do the fragments from decomposed ZIF-8 greatly affect some of the intramolecular proton-transfer of thymine? A quantum chemical study

“… 23 In addition, Zn 2+ has a primary hydration sphere of five in the water environment. 24 The tautomeric process of bases under the influence of hydrated Zn 2+ is thermodynamically unfavoured in vivo . 25 Therefore, except for the fully studied Zn 2+ , other fragments from decomposed ZIF-8, particularly M − , an active intermediate, 26 should be investigated when using ZIF-8 as drug delivery systems to assess whether they would cause proton-transfer of bases or even gene mutations.…”