Počet záznamů: 1

Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental - Computational Approach

  1. 1.
    0369517 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Heger, D. - Nachtigallová, Dana - Surman, F. - Krausko, J. - Magyarová, B. - Brumovský, M. - Rubeš, M. - Gladich, Ivan - Klán, P.
    Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental - Computational Approach.
    Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11412-11422 ISSN 1089-5639
    Grant CEP: GA MŠk LC512; GA MŠk ME09064; GA ČR(CZ) GAP208/10/1724
    Grant ostatní: CE-TOCOEN(XE) CZ.1.05/2.1.00/01.0001; GA ČR(CZ) GAP503/10/0947; GA ČR(CZ) GP203/09/P445
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: excimers * fluorescence spectroscopy * CC2 calculations
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.946, rok: 2011

    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.
    Trvalý link: http://hdl.handle.net/11104/0006747