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Structure of 2,4-Diaminopyrimidine-Theobromine Alternate Base Pairs
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SYSNO ASEP 0370077 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Structure of 2,4-Diaminopyrimidine-Theobromine Alternate Base Pairs Author(s) Gengeliczki, Z. (US)
Callahan, M. P. (US)
Kabeláč, Martin (UOCHB-X)
Rijs, A. M. (NL)
de Vries, M. S. (US)Number of authors 5 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 41 (2011), s. 11423-11427Number of pages 5 s. Language eng - English Country US - United States Keywords ab-initio calculations ; double resonance spectroscopy ; basis-set ; guanine ; cytosine Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) IAA400550808 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000295700600034 DOI 10.1021/jp205831n Annotation We report the structure of dusters 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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