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

0369517 - ÚOCHB 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. E-ISSN 1520-5215
Grant CEP: GA MŠMT LC512; GA MŠMT 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