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

0370077 - ÚOCHB 2012 RIV US eng J - Článek v odborném periodiku
Gengeliczki, Z. - Callahan, M. P. - Kabeláč, Martin - Rijs, A. M. - de Vries, M. S.
Structure of 2,4-Diaminopyrimidine-Theobromine Alternate Base Pairs.
Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11423-11427. ISSN 1089-5639. E-ISSN 1520-5215
Grant CEP: GA MŠMT LC512; GA AV ČR IAA400550808
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: ab-initio calculations * double resonance spectroscopy * basis-set * guanine * cytosine
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.946, rok: 2011

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.
Trvalý link: http://hdl.handle.net/11104/0006768