About: Fluorescence of PRODAN in water: A computational QM/MM MD study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Fluorescent properties of PRODAN (6-propionyl-2-dimethylaminonaphthalene) in water were studied by means of excited state molecular dynamics simulations employing a quantum mechanical and molecular mechanical approach with the time-dependent density functional theory (TD-DFT QM/MM MD). The influence of solvation on PRODAN emission was investigated within several computational schemes. The best correspondence with the experimental emission spectrum was achieved for the planar excited state PRODAN conformer in the environment of 300 explicit water molecules with polarization effects included. Hence, it is demonstrated that an extended solvent environment and polarization effects are responsible for the strong solvatochromic shift of PRODAN emission in water. (C) 2014 Elsevier B. V. All rights reserved. Fluorescent properties of PRODAN (6-propionyl-2-dimethylaminonaphthalene) in water were studied by means of excited state molecular dynamics simulations employing a quantum mechanical and molecular mechanical approach with the time-dependent density functional theory (TD-DFT QM/MM MD). The influence of solvation on PRODAN emission was investigated within several computational schemes. The best correspondence with the experimental emission spectrum was achieved for the planar excited state PRODAN conformer in the environment of 300 explicit water molecules with polarization effects included. Hence, it is demonstrated that an extended solvent environment and polarization effects are responsible for the strong solvatochromic shift of PRODAN emission in water. (C) 2014 Elsevier B. V. All rights reserved. (en)
Title	Fluorescence of PRODAN in water: A computational QM/MM MD study Fluorescence of PRODAN in water: A computational QM/MM MD study (en)
skos:prefLabel	Fluorescence of PRODAN in water: A computational QM/MM MD study Fluorescence of PRODAN in water: A computational QM/MM MD study (en)
skos:notation	RIV/61388955:_____/14:00431078!RIV15-GA0-61388955
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP208/12/0559)
http://linked.open...iv/cisloPeriodika	MAR 2014
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Pittner, Jiří Sobek, Lukáš Brabec, Jiří Pederzoli, Marek Cwiklik, Lukasz
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 fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	17088
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/14:00431078
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Emission spectroscopy; Excited states; Molecular dynamics (en)
http://linked.open.../riv/klicoveSlovo	Emission spectroscopy Molecular dynamics Excited states
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[576A0B646676]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	5 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Ab initio molecular dynamics with non-adiabatic and spin-orbit effects applied to time-dependent fluorescence
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	597
http://linked.open...iv/tvurceVysledku	Brabec, Jiří Cwiklik, Lukasz Pittner, Jiří Kowalski, K. Pederzoli, Marek Sobek, Lukáš
http://linked.open...ain/vavai/riv/wos	000338719700004
issn	0009-2614
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cplett.2014.02.031

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