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Titolo:
Proton-assisted electron transfer in irradiated DNA-acrylamide complexes: Modeled by theory
Autore:
Taylor, J; Eliezer, I; Sevilla, MD;
Indirizzi:
Oakland Univ, Dept Chem, Rochester, MI 48309 USA Oakland Univ Rochester MI USA 48309 v, Dept Chem, Rochester, MI 48309 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 8, volume: 105, anno: 2001,
pagine: 1614 - 1617
SICI:
1520-6106(20010301)105:8<1614:PETIID>2.0.ZU;2-#
Fonte:
ISI
Lingua:
ENG
Soggetto:
WATER OXIDATION; SPIN-RESONANCE; PHOTOSYSTEM; CATALYSIS; CONSTANT; PATHWAY;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
37
Recensione:
Indirizzi per estratti:
Indirizzo: Sevilla, MD Oakland Univ, Dept Chem, Rochester, MI 48309 USA Oakland UnivRochester MI USA 48309 , Rochester, MI 48309 USA
Citazione:
J. Taylor et al., "Proton-assisted electron transfer in irradiated DNA-acrylamide complexes: Modeled by theory", J PHYS CH B, 105(8), 2001, pp. 1614-1617

Abstract

Theoretical calculations at the density functional theory (DFT) level are employed to elucidate a proton-assisted electron transfer (PA-ET) reaction within a DNA base (thymine)-acrylamide hydrogen-bonded complex, a process suggested from previous experimental results. Calculations with a 6-31+G* basis set are performed with full geometry optimizations and with vibrationalanalysis. Theory predicts the initial unpaired spin is delocalized over both thymine and acrylamide, and proton transfer then serves to fully localize the spin to the acrylamide. The PA-ET reaction is found to be exergonic by 1.6 kcal/mol. The final step of the reaction, i.e., an intramolecular proton transfer from the oxygen to the terminal, carbon on acrylamide, resultsin the experimentally observed radical, i.e., CH3CH(circle dot )CONH2, andis also predicted to be highly exergonic (18 kcal/mol).

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Documento generato il 29/03/20 alle ore 15:21:30