Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases

0421016 - ÚOCHB 2014 RIV US eng J - Článek v odborném periodiku
Pluhařová, Eva - Schroeder, C. - Seidel, R. - Bradforth, S. E. - Winter, B. - Faubel, M. - Slavíček, P. - Jungwirth, Pavel
Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases.
Journal of Physical Chemistry Letters. Roč. 4, č. 21 (2013), s. 3766-3769. ISSN 1948-7185
Grant CEP: GA ČR GBP208/12/G016
Grant ostatní: GA ČR(CZ) GA203/09/0422
Program: GA
Institucionální podpora: RVO:61388963
Klíčová slova: DNA * ionization * ab initio calculations
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 6.687, rok: 2013

By a combination of ab initio calculations and photoelectron spectroscopy, we demonstrate that the DNA surrounding has only a negligible effect on ionization energies of nucleobases in the native aqueous environment. The aqueous solution thus effectively screens the sugar-phosphate backbone and the neighboring nucleobases. Consequently, vertical ionization potentials of nucleobases in aqueous DNA can be reliably derived from the corresponding values for its building blocks in water, that is, aqueous nucleobases, nucleosides, or nucleotides.
Trvalý link: http://hdl.handle.net/11104/0227459