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Photostability and solvation: photodynamics of microsolvated zwitterionic glycine
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SYSNO ASEP 0355636 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Photostability and solvation: photodynamics of microsolvated zwitterionic glycine Tvůrce(i) Ončák, Milan (UFCH-W) ORCID, RID
Lischka, Hans (UOCHB-X)
Slavíček, Petr (UFCH-W) RIDZdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 19 (2010), s. 4906-4914Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova zwitterionic glycine ; photodynamics ; photostability Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/09/0422 GA ČR - Grantová agentura ČR LC512 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy CEZ AV0Z40400503 - UFCH-W (2005-2011) AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000277359300003 DOI 10.1039/b925246k Anotace Photoinduced processes of the zwitterionic glycine solvated with one and two water molecules were investigated using both static (CASSCF, MRCI and EOM-CCSD methods) and excited state non-adiabatic molecular dynamics (full multiple spawning method) approaches. Reaction pathways were identified and the respective yields and timescales determined. Excitation to the two lowest states, corresponding to the onset of the glycine absorption spectrum, was considered and the conformational dependence of the photochemical behavior was explored. The main processes on the femtosecond timescale are C-N dissociation producing the ammonia molecule, dissociation of hydrogen atom from the amino group and regeneration of the non-ionized glycine molecule via hydrogen transfer. It is found that the photochemical reaction yields strongly depend on the cluster conformation. A significant fraction of the electronic population is trapped in the n pi* minimum and the system deactivates on longer timescales. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2011
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