Naslov
Ab Initio MR-CISD Study of FormamideE-X+ (X = Li, Na) Complexes in the first Excited Singlet State

Autori
Antol, Ivana ; Lischka, Hans ; Eckert-Maksić, Mirjana

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Abstracts od the 3rd Meeting of the COST working group D26/0014/03 Intrinsic Reactivity of new Molecular Materials / Eckert-Maksić, Mirjana - Zagreb : Institut Ruđer Bošković, 2006, 15-15

Skup
3rd Meeting of the COST working group D26/0014/03 Intrinsic Reactivity of new Molecular Materials

Mjesto i datum
Zagreb, Hrvatska, 28.04.2006. - 29.04.2006

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
MR-CISD; alkali metal ions (Li+ and Na+); formamide; first excited state

Sažetak
Metal ions play a prominent role in functioning of various biological systems. The biological activity of these systems depends on the selectivity of a given molecule towards a particular ion in preference to others that are present in the environment. In this communication the results of the MR-CISD and MR-CISD+Q theoretical study of interactions between the alkali metal ions (Li+ and Na+) and peptide bond (exemplified by formamide), will be presented. The emphasis will be put on the calculation of electronic absorption spectra of the O- and N- complexes and their comparison with the corresponding protonated species. The structures of complexes for the lowest excited states and the effect of electron excitation on metal affinities will be also discussed in some detail [1]. In comparison to the protonation process [2] weaker interactions were observed and a larger variety of structures was found.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA