Pregled bibliografske jedinice broj: 857094
DFT study of radicals formed in 2-thiothymine single crystals at 77 K: 1- and 2-molecule models revised
DFT study of radicals formed in 2-thiothymine single crystals at 77 K: 1- and 2-molecule models revised // Computational and Theoretical Chemistry, 963 (2011), 2/3; 497-502 doi:10.1016/j.comptc.2010.11.019 (međunarodna recenzija, članak, znanstveni)
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Naslov
DFT study of radicals formed in 2-thiothymine single crystals at 77 K: 1- and 2-molecule models revised
Autori
Gomzi, Vjeran
Izvornik
Computational and Theoretical Chemistry (2210-271X) 963
(2011), 2/3;
497-502
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
2-Thiothymine ; Free radicals ; DFT calculation ; Single crystal
Sažetak
Two different radical types have been found by EPR spectroscopic measurements of γ-irradiated 2-thiothymine single crystals at 77 K. In this work an effort has been made to establish the model which describes the observed properties of the radicals taking into account their crystal environment. Density-functional geometry optimizations and single-point calculations using B3LYP functional and 6-311G(2d, p) basis set have been performed on one and two-molecule model structures. Based on results presented it was possible to find common points relating the structure of specific radical type to its experimentally observed behavior. The radicals of σ-type are thus expected to be neutral radicals formed by deprotonation at N3 while the radicals of presumed π-type are best described by neutral structures involving N1 deprotonation.
Izvorni jezik
Engleski
Znanstvena područja
Fizika, Kemija
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
