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Issue 19, 2008
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Non-standard base pairing and stacked structures in methyl xanthine clusters

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Abstract

We present resonant two-photon ionization and IR–UV double resonance spectra of methylated xanthine derivatives including 7-methylxanthine dimer and theobromine dimer seeded in a supersonic jet by laser desorption. For 7-methylxanthine, theophylline and theobromine monomer we assign the lowest energy tautomer based on comparison with IR–UV double resonance spectra and calculated IR frequencies. For the 7-methylxanthine dimer, we observe hydrogen bonding on the N3H position suggesting 3 possible combinations, one that is reverse Watson–Crick type and two that are reverse Hoogsteen type. For the theobromine dimer, we observe a stacked structure. For trimethylxanthine dimers we infer a stacked structure as well.

Graphical abstract: Non-standard base pairing and stacked structures in methyl xanthine clusters

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Publication details

The article was received on 02 Jan 2008, accepted on 04 Feb 2008 and first published on 17 Mar 2008


Article type: Paper
DOI: 10.1039/B719874D
Citation: Phys. Chem. Chem. Phys., 2008,10, 2819-2826
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    Non-standard base pairing and stacked structures in methyl xanthine clusters

    M. P. Callahan, Z. Gengeliczki, N. Svadlenak, H. Valdes, P. Hobza and M. S. de Vries, Phys. Chem. Chem. Phys., 2008, 10, 2819
    DOI: 10.1039/B719874D

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