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

Journal Article · Tue Apr 28 00:00:00 EDT 2015 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2015.04.030· OSTI ID:1236685

Bjorgaard, J. A.  ^[1]; Nelson, T. ^[1]; Kalinin, K.  ^[2]; Kuzmenko, V. ^[3]; Velizhanin, K. A. ^[1]; Tretiak, S. ^[1]

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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)

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.

• Research Organization: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE
• Grant/Contract Number: AC52-06NA25396
• OSTI ID: 1236685
• Alternate ID(s): OSTI ID: 1356257
• Report Number(s): LA-UR-15-20302; PII: S0009261415002766
• Journal Information: Chemical Physics Letters, Vol. 631-632, Issue C; ISSN 0009-2614
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

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