Fluorescence of PRODAN in water: A computational QM/MM MD study
Result 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.
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The result's identifiers
Result code in IS VaVaI
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
Fluorescence of PRODAN in water: A computational QM/MM MD study
Original language 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.
Czech name
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Czech description
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Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics Letters
ISSN
0009-2614
e-ISSN
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Volume of the periodical
597
Issue of the periodical within the volume
MAR 2014
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
57-62
UT code for WoS article
000338719700004
EID of the result in the Scopus database
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Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2014