Crystallographic and Computational Study on Cationic Triply Hydrogen-Bonded Nucleobases without Direct Anionic Stabilization
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https://figshare.com/articles/dataset/Crystallographic_and_Computational_Study_on_Cationic_Triply_Hydrogen_Bonded_Nucleobases_without_Direct_Anionic_Stabilization/2103976
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资源简介：
[(1MeCH)(1MeC)](I3)·2H2O
(1MeC = 1-methylcytosine) (1) displays a single hemicytosinium
i-motif, which is surrounded by four water molecules and interestingly
does not exhibit direct interactions with anions. Quantum chemical
calculations in water (SMD solvent model) reproduce accurately the
geometry of the “water-submerged” cation 1. Furthermore, we performed stabilization and proton transfer studies,
as well as an evaluation and rationalization of the influence of surrounding
molecules enclosing lone electron pairs on triply hydrogen-bond connected
nucleobases.
创建时间：
2016-02-12
