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- W2079135789 abstract "Isomeric radicals corresponding to hydrogen atom adducts to 2-hydroxypyridine (1) and 2-(1H)pyridone (2) were investigated by neutralization-reionization mass spectrometry and combined ab initio and density functional theory calculations. Gas-phase protonation of 1 and 2 occurred preferentially at the nitrogen and oxygen atoms, respectively, to give a single 2-hydroxypyridinium ion 3+. The calculated topical proton affinities in 1 were 922, 602, 777, 649, 786, 694, and 746 kJ mol-1 for the N-1, C-2, C-3, C-4, C-5, C-6, and OH positions, respectively. The topical proton affinities in 2 were 756, 824, 815, 692, and 930 kJ mol-1 for the N-1, C-3, C-5, C-6, and carbonyl oxygen positions, respectively. The 2-hydroxy-(1H)pyridinium radical (3•) was generated by collisional neutralization of ion 3+ and found to be stable on a 4.67 μs time scale. Radical 3• dissociated by losses of the hydroxyl and amine hydrogen atoms and by ring cleavages. MP2 and B3LYP calculations with the 6-311G(2d,p) basis set established t..." @default.
- W2079135789 created "2016-06-24" @default.
- W2079135789 creator A5042952795 @default.
- W2079135789 creator A5061389801 @default.
- W2079135789 date "1999-07-20" @default.
- W2079135789 modified "2023-10-18" @default.
- W2079135789 title "Modeling Nucleobase Radicals in the Gas Phase. Experimental and Computational Study of 2-Hydroxypyridinium and 2-(1H)Pyridone Radicals" @default.
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