Pregled bibliografske jedinice broj: 158542
Ionization potentials of nucleobase analogs using partial third-order electron propagator method
Ionization potentials of nucleobase analogs using partial third-order electron propagator method // Journal of Molecular Structure : Theochem, 683 (2004), 1/3; 155-157 doi:10.1016/j.theochem.2004.07.005 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 158542 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Ionization potentials of nucleobase analogs using partial third-order electron propagator method
Autori
Gomzi, Vjeran ; Herak, Janko N.
Izvornik
Journal of Molecular Structure : Theochem (0166-1280) 683
(2004), 1/3;
155-157
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
ionization potential; hole trapping; nucleobase thioanalogs; P3 calculation
Sažetak
The excess electrons or holes transported in nucleic acids and related systems of stacked bases are trapped at the sites determined by their electronic properties. The trapping sites for holes are determined predominantly by the lowest ionization potentials (IPs) of the constituents. Here the calculations of IPs for a number of thioanalogs of the nucleic-acid bases and the base derivatives in the partial third-order electron propagator (P3) method are reported. It is shown that IPs of the thioanalogs are lower than the values of the respective bases, justifying the use of the thioanalogs as hole traps in conjunction with the natural bases. The mercaptoguanines have the lowest IPs from all the molecules studied. The comparison of the results derived in the P3 and Koopmans approaches shows that these two methods might predict different ordering of the energy levels.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
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- CA Search (Chemical Abstracts)
