Tautomerism and the Protonation/Deprotonation of Isocytosine in Liquid‐ and Solid‐States Studied by NMR Spectroscopy and Theoretical Calculations
作者： Martin Dračínský , Petr Jansa , Kari Ahonen , Miloš Buděšínský
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摘要: Isocytosine crystallizes as a 1:1 ratio of two tautomers in manner similar to that the guanine and cytosine pairs DNA. The solid-state NMR chemical shifts crystalline neutral isocytosine, sodium salt those isocytosine hydrochloride were measured related parameters aqueous organic solutions. experimental compared with calculated by three different methods: (1) calculations on isolated molecules, (2) clusters various sizes, (3) infinite crystal calculations, is, gauge-including projector-augmented wave (GIPAW) method. data obtained GIPAW method best agreement data.
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