Pregled bibliografske jedinice broj: 371461
Radicals formed in cytosine– hydrochloride(thiocytosine) single crystals: Insights from a DFT study
Radicals formed in cytosine– hydrochloride(thiocytosine) single crystals: Insights from a DFT study // Journal of Molecular Structure - Theochem, 860 (2008), 1-3; 137-140 doi:10.1016/j.theochem.2008.03.030 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 371461 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Radicals formed in cytosine– hydrochloride(thiocytosine) single crystals: Insights from a DFT study
Autori
Gomzi, Vjeran
Izvornik
Journal of Molecular Structure - Theochem (0166-1280) 860
(2008), 1-3;
137-140
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
DFT calculation; Cytosine– hydrochloride; Thiocytosine radical
Sažetak
Specific properties of chlorine interaction with thiocytosine in comparison to chlorine interaction with cytosine in the system formed by the incorporation of small amount of thiocytosine in a cytosine– hydrochloride crystal lattice have been investigated by DFT calculations of the g-tensor of sulfur centered radical. Taking account of the crystal environment of the radical site it has been shown that the main reason for difficulties in interpretation of spectroscopic as well as theoretical results in this model system is the considerable spin density spread on both chlorine and sulfur atoms. From comparison of the results for the proposed model structure with accessible spectroscopic data, the specific direction in which charge transfer in the investigated system may take place has been pointed out.
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
Uključenost u ostale bibliografske baze podataka::
- CA Search (Chemical Abstracts)
