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Molecular dynamics effects on luminescence properties of oligothiophene derivatives: A molecular mechanics-response theory study based on the CHARMM force field and density functional theory
Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
2011 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 13, no 39, p. 17532-17542Article in journal (Refereed) Published
Abstract [en]

CHARMM force field parameter values for a class of oligothiophene derivatives have been derived with reference to density functional theory/B3LYP potential energy surfaces. The force field parametrization of these luminescent conjugated polyelectrolytes includes the electronic ground state as well as the strongly light absorbing first excited state. In conjunction with quantum chemical response theory calculations of transition state properties, a molecular dynamical model of the Stokes shift is obtained. The theoretical model is benchmarked against experimental data recorded at room temperature which refer to sodium salts of p-HTAA and p-FTAA with distilled water as a solvent. For p-HTAA the theoretically predicted Stokes shift of 112 nm is in good agreement with the experimental result of 124 nm, given the approximations about exciton localization that were introduced to obtain a force field for the excited state. This journal is © the Owner Societies.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2011. Vol. 13, no 39, p. 17532-17542
Keywords [en]
thiophene derivative, article, chemical structure, chemistry, luminescence, molecular dynamics, quantum theory, stereoisomerism, Molecular Dynamics Simulation, Molecular Structure, Thiophenes
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198749DOI: 10.1039/c1cp21252dISI: 000295377700012PubMedID: 21892476Scopus ID: 2-s2.0-80053501805OAI: oai:DiVA.org:kth-198749DiVA, id: diva2:1059067
Note

QC 20161222

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-11-29Bibliographically approved

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