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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental - Computational Approach Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental - Computational Approach (en)
skos:prefLabel	Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental - Computational Approach Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental - Computational Approach (en)
skos:notation	RIV/61388963:_____/11:00369517!RIV12-AV0-61388963
http://linked.open...avai/riv/aktivita	I P Z
http://linked.open...avai/riv/aktivity	I, P(ED0001/01/01), P(GAP208/10/1724), P(GAP503/10/0947), P(LC512), P(ME09064), Z(AV0Z40550506), Z(MSM0021620835), Z(MSM0021622412)
http://linked.open...iv/cisloPeriodika	41
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Nachtigallová, Dana Gladich, Ivan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	228731
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/11:00369517
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	excimers; fluorescence spectroscopy; CC2 calculations (en)
http://linked.open.../riv/klicoveSlovo	fluorescence spectroscopy CC2 calculations excimers
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[91D07E334D54]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	9 (xsd:int)
http://linked.open...vavai/riv/projekt	CETOCOEN Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants Center for biomolecules and complex molecular systems Chemistry at atmospheric surfaces: Molecular level investigation usány laboratory experiments and computer simulations Implications of photochemical activity of organic pollutants in polar regions
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	115
http://linked.open...iv/tvurceVysledku	Gladich, Ivan Klán, P. Nachtigallová, Dana Brumovský, M. Heger, D. Krausko, J. Magyarová, B. Rubeš, M. Surman, F.
http://linked.open...ain/vavai/riv/wos	000295700600033
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Fyzika molekulárních, makromolekulárních a biologických systémů Interactions among the chemicals, environment and biological systems and their consequences on the global, regional and local scales (INCHEMBIOL)
issn	1089-5639
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp205627a

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