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Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental - Computational Approach
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SYSNO ASEP 0369517 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental - Computational Approach Author(s) Heger, D. (CZ)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Surman, F. (CZ)
Krausko, J. (CZ)
Magyarová, B. (CZ)
Brumovský, M. (CZ)
Rubeš, M. (CZ)
Gladich, Ivan (UOCHB-X)
Klán, P. (CZ)Number of authors 9 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 41 (2011), s. 11412-11422Number of pages 11 s. Language eng - English Country US - United States Keywords excimers ; fluorescence spectroscopy ; CC2 calculations Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) ME09064 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GAP208/10/1724 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000295700600033 DOI 10.1021/jp205627a Annotation A combined experimental-computational approach was used to study the self-organization of 1-methylnaphthalene deposited on the surface of artificial snow grains. Fluorescence spectroscopy, in combination with MD simulations, DFT and CC2 calculations provided evidence for the occurrence of ground- and excited-state complexes. The formation of excimers is favored at higher surface loadings, albeit still being below monolayer coverage. The calculations of excited states of monomer and associated moieties suggested that a parallel-displaced arrangement is responsible for the excimer emission observed experimentally, although some other associations, such as T-shape structures, which do not provide excimer emission, can still be relatively abundant. 1MN molecules, deposited on the ice surface covered by a relatively flexible quasi liquid layer at 238 K, are then assumed to be capable of dynamic motion resulting in the formation of energetically preferred associates. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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