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Title: Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent

Abstract

In this study, an efficient method of treating solvent effects in excited state molecular dynamics (ESMD) is implemented and tested by exploring the solvatochromic effects in substituted p-phenylene vinylene oligomers. A continuum solvent model is used which has very little computational overhead. This allows simulations of ESMD with solvent effects on the scale of hundreds of picoseconds for systems of up to hundreds of atoms. At these time scales, solvatochromic shifts in fluoresence spectra can be described. Solvatochromic shifts in absorption and fluorescence spectra from ESMD are compared with time-dependent density functional theory calculations and experiments.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [2];  [3];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Skolkovo Institute of Science and Technology, Skolkovo (Russian Federation)
  3. National Technical Univ. of Ukraine, Kiev (Ukraine)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1236685
Alternate Identifier(s):
OSTI ID: 1356257
Report Number(s):
LA-UR-15-20302
Journal ID: ISSN 0009-2614; PII: S0009261415002766
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 631-632; Journal Issue: C; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; implicit solvent; excited state; molecular dynamics; solvatochromism; PPV; absorption; fluorescence; solvent; linear response

Citation Formats

Bjorgaard, J. A., Nelson, T., Kalinin, K., Kuzmenko, V., Velizhanin, K. A., and Tretiak, S. Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent. United States: N. p., 2015. Web. doi:10.1016/j.cplett.2015.04.030.
Bjorgaard, J. A., Nelson, T., Kalinin, K., Kuzmenko, V., Velizhanin, K. A., & Tretiak, S. Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent. United States. https://doi.org/10.1016/j.cplett.2015.04.030
Bjorgaard, J. A., Nelson, T., Kalinin, K., Kuzmenko, V., Velizhanin, K. A., and Tretiak, S. Tue . "Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent". United States. https://doi.org/10.1016/j.cplett.2015.04.030. https://www.osti.gov/servlets/purl/1236685.
@article{osti_1236685,
title = {Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent},
author = {Bjorgaard, J. A. and Nelson, T. and Kalinin, K. and Kuzmenko, V. and Velizhanin, K. A. and Tretiak, S.},
abstractNote = {In this study, an efficient method of treating solvent effects in excited state molecular dynamics (ESMD) is implemented and tested by exploring the solvatochromic effects in substituted p-phenylene vinylene oligomers. A continuum solvent model is used which has very little computational overhead. This allows simulations of ESMD with solvent effects on the scale of hundreds of picoseconds for systems of up to hundreds of atoms. At these time scales, solvatochromic shifts in fluoresence spectra can be described. Solvatochromic shifts in absorption and fluorescence spectra from ESMD are compared with time-dependent density functional theory calculations and experiments.},
doi = {10.1016/j.cplett.2015.04.030},
journal = {Chemical Physics Letters},
number = C,
volume = 631-632,
place = {United States},
year = {Tue Apr 28 00:00:00 EDT 2015},
month = {Tue Apr 28 00:00:00 EDT 2015}
}

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Cited by: 9 works
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