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- W2810042126 abstract "In the current work, the nitroxide radical groups are utilized to functionalize the nucleobases, obtaining the nucleobase diradical building blocks for magnetic DNA with significant ferromagnetic or antiferromagnetic coupling characteristics. The nitroxide functionalization strategies include introduction of nitroxide radical group to the carbon site and oxidization of the amino group in nucleobases, and the diradical-functionalized nucleobases are denoted by 2NOX, where X = A, G, T, and C bases. The density functional theory calculations reveal that these nitroxide diradicalized nucleobases are stable and have large magnetic spin coupling magnitudes. Almost all of them possess antiferromagnetic-like spin coupling characteristics with considerably large spin coupling constants [J = −671.7 (2NOA1), −463.3 (2NOA3), −370.5 (2NOG), −494.9 (2NOC1), −3265.5 (2NOT), and −2445.5 cm–1 (2NOC3)] expect for 2NOC2 and 2NOA2 which have the ferromagnetic-like spin coupling characteristics (J = 149.1 and 440.7 cm–1), res..." @default.
- W2810042126 created "2018-07-10" @default.
- W2810042126 creator A5039508486 @default.
- W2810042126 creator A5074950450 @default.
- W2810042126 date "2018-07-02" @default.
- W2810042126 modified "2023-10-12" @default.
- W2810042126 title "Rational Design of Magnetic DNA Motifs with Diradical Character: Nitroxide Functionalization of Nucleobases" @default.
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- W2810042126 doi "https://doi.org/10.1021/acs.jpcc.8b02517" @default.
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