Pregled bibliografske jedinice broj: 271831
TDDFT investigation of singlet and triplet excited states of nucleobase thioanalogs
TDDFT investigation of singlet and triplet excited states of nucleobase thioanalogs // 16th International Conference on Photochemical Conversion and Storage of Solar Energy
Uppsala, Švedska, 2006. (poster, nije recenziran, sažetak, znanstveni)
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Naslov
TDDFT investigation of singlet and triplet excited states of nucleobase thioanalogs
Autori
Gomzi, Vjeran ; Herak, Janko N.
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Skup
16th International Conference on Photochemical Conversion and Storage of Solar Energy
Mjesto i datum
Uppsala, Švedska, 02.07.2006. - 07.07.2006
Vrsta sudjelovanja
Poster
Vrsta recenzije
Nije recenziran
Ključne riječi
thioanalogs; time-dependent density functional; excited states
Sažetak
The lowest three singlet and triplet excited states of nucleic-acid bases, the base thioanalogs and some oxo-derivatives in the gas phase were investigated using time-dependent B3LYP approach. The derived theoretical data are in good agreement with the experimental findings (where available). Thioanalogs are found to have lower excited states energies than the bases or their oxo-derivatives.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
