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American Chemical Society, The Journal of Physical Chemistry A, 41(115), p. 11423-11427, 2011

DOI: 10.1021/jp205831n

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Structure of 2,4-Diaminopyrimidine–Theobromine Alternate Base Pairs

Journal article published in 2011 by Zsolt Gengeliczki, Michael P. Callahan, Martin Kabeláč, Anouk M. Rijs ORCID, Mattanjah S. de Vries
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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.