Structure of 2,4-diaminopyrimidine-theobromine alternate base pairs

Zsolt Gengeliczki, Michael P. Callahan, Martin Kabeláč, Anouk M. Rijs, Mattanjah S. De Vries*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review


We report the structure of clusters of 2,4-diaminopyrimidine with 3,7-dimethylxanthine (theobromine) in the gas phase determined by IR-UV double resonance spectroscopy in both the near-IR and mid-IR regions in combination with ab initio computations. These clusters represent potential alternate nucleobase pairs, geometrically equivalent to guanine-cytosine. We have found the four lowest energy structures, which include the Watson-Crick base pairing motif. This Watson-Crick structure has not been observed by resonant two-photon ionization (R2PI) in the gas phase for the canonical DNA base pairs.

Original languageEnglish
Pages (from-to)11423-11427
Number of pages5
JournalJournal of Physical Chemistry A
Issue number41
Publication statusPublished - 20 Oct 2011
Externally publishedYes


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