Imino Tautomers of Gas-Phase Guanine from Mid-Infrared Laser Spectroscopy

We reinvestigated the assignment of the three major guanine conformers detected via resonance enhanced two-photon ionization (R2PI) in supersonic expansions and present IR/UV double resonance spectra in the spectral region between 1500 and 1800 cm-1. Comparison with B3LYP/TZVPP and RI-MP2/cc-pVQZ ca...

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Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-07, Vol.111 (28), p.6217-6221
Main Authors: Seefeld, Kai, Brause, Robert, Häber, Thomas, Kleinermanns, Karl
Format: Article
Language:English
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Summary:We reinvestigated the assignment of the three major guanine conformers detected via resonance enhanced two-photon ionization (R2PI) in supersonic expansions and present IR/UV double resonance spectra in the spectral region between 1500 and 1800 cm-1. Comparison with B3LYP/TZVPP and RI-MP2/cc-pVQZ calculations shows that both conformers B and C are 7H-keto tautomers with an imine group in the 2-position. They differ only in the local conformation of the imine group but are otherwise identical. Conformer A is an amino−enol form with the OH group in the trans position.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp0715169