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Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine
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SYSNO ASEP 0351245 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine Author(s) Gengeliczki, Z. (US)
Callahan, M. P. (US)
Svadlenak, N. (US)
Pongor, C. I. (HU)
Sztáray, B. (HU)
Meerts, L. (NL)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCID
Barbatti, M. (AT)
Lischka, Hans (UOCHB-X)
Vries de, M. S. (US)Number of authors 11 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 20 (2010), s. 5375-5388Number of pages 14 s. Language eng - English Country GB - United Kingdom Keywords excited-state lifetime ; IR/UV double-resonant spectroscopy ; multi-reference ab initio methods ; modified DNA bases Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000277689500020 DOI 10.1039/b917852j Annotation To explore the excited state dynamics of pyrimidine derivatives, we performed a combined experimental and theoretical study. We present resonant two-photon ionization and IR-UV double resonance spectra of 2,4-diaminopyrimidine and 2,6-diaminopurine. For 2,4-diaminopyrimidine, we observed only the diamino tautomer with an excited state lifetime bracketed between 10 ps and 1 ns. For 2,6-diaminopurine, we observed two tautomers with ns excited state lifetimes. We investigated the nature of the excited state of 2,4-diaminopyrimidine by means of multi-reference ab initio methods. The calculations of stationary points in the ground and excited states, minima on the S0/S1 crossing seam and connecting reaction paths show that several paths with negligible barriers exist, allowing ultrafast radiationless deactivation if excited at energies slightly higher than the band origin. The sub-nanosecond lifetime found experimentally is in good agreement with this finding. 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 2011
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