Number of the records: 1
Photostability and solvation: photodynamics of microsolvated zwitterionic glycine
- 1.
SYSNO ASEP 0355636 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Photostability and solvation: photodynamics of microsolvated zwitterionic glycine Author(s) Ončák, Milan (UFCH-W) ORCID, RID
Lischka, Hans (UOCHB-X)
Slavíček, Petr (UFCH-W) RIDSource Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 19 (2010), s. 4906-4914Number of pages 9 s. Language eng - English Country GB - United Kingdom Keywords zwitterionic glycine ; photodynamics ; photostability Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/09/0422 GA ČR - Czech Science Foundation (CSF) LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40400503 - UFCH-W (2005-2011) AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000277359300003 DOI 10.1039/b925246k Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2011
Number of the records: 1