Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study

0366585 - ÚFCH JH 2012 RIV US eng J - Journal Article
Cwiklik, Lukasz - Aquino, A. J. A. - Vazdar, Mario - Jurkiewicz, Piotr - Pittner, Jiří - Hof, Martin - Lischka, H.
Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study.
Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11428-11437. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR IAA400400810
Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z40550506
Keywords : fluorescence * density functional theory * charge transfer
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011

Absorption and fluorescence spectra of PRODAN (6-propionyl-2-dimethylaminonaphthalene) were studied by means of the time-dependent density functional theory and the algebraic diagrammatic construction method. The influence of environment, a phosphatidylcholine lipid bilayer and water, was taken into account employing a combination of quantum chemical calculations with empirical force-field molecular dynamics simulations. Additionally, experimental absorption and emission spectra of PRODAN were measured in cyclohexane, water, and lipid vesicles. Both planar and twisted configurations of the first excited state of PRODAN were taken into account. The twisted structure is stabilized in both water and a lipid bilayer, and should be considered as an emitting state in polar environments. Orientation of the excited dye in the lipid bilayer significantly depends on configuration.
Permanent Link: http://hdl.handle.net/11104/0006636