Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 43, Pages 19001-19012Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp52260a
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Funding
- NSF [CHE-0848607, CHE-0848517]
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)
- CNRS
- US Department of Education GAANN [P200A120170]
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Vibrational spectroscopy and NMR demonstrate that the proton-bound dimer of 1-methylcytosine, 1, has an unsymmetrical structure at room temperature. In the gas phase, investigation of isolated homodimer 1 reveals five fundamental NH vibrations by IR Multiple Photon Dissociation (IRMPD) action spectroscopy. The NH center dot center dot center dot N stretching vibration between the two ring nitrogens exhibits a frequency of 1570 cm(-1), as confirmed by examination of the proton-bound homodimers of 5-fluoro-1-methycytosine, 2, and of 1,5-dimethylcytosine, 3, which display absorptions in the same region that disappear upon deuterium substitution. C-13, and N-15 NMR of the solid iodide salt of 1 confirm the nonequivalence of the two rings in the anhydrous proton-bound homodimer at room temperature. IRMPD spectra of the three possible heterodimers also show NH center dot center dot center dot N stretches in the same domain, and at least one of the heterodimers, the proton-bound dimer of 1,5-dimethylcytosine with 1-methylcytosine, exhibits two bands suggestive of the presence of two tautomers close in energy.
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