Carbon nanorings with inserted acenes: Breaking symmetry in excited state dynamics

Franklin-Mergarejo, R.; Alvarez, D. Ondarse; Tretiak, S.; Fernandez-Alberti, S.

doi:10.1038/srep31253

Carbon nanorings with inserted acenes: Breaking symmetry in excited state dynamics

Journal Article · Wed Aug 10 00:00:00 EDT 2016 · Scientific Reports

DOI:https://doi.org/10.1038/srep31253· OSTI ID:1321781

Franklin-Mergarejo, R. ^[1]; Alvarez, D. Ondarse ^[1]; Tretiak, S. ^[2]; Fernandez-Alberti, S. ^[1]

Univ. Nacional de Quilmes/CONICET, Bernal (Argentina)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Conjugated cycloparaphenylene rings have unique electronic properties being the smallest segments of carbon nanotubes. Their conjugated backbones support delocalized electronic excitations, which dynamics is strongly influenced by cyclic geometry. Here we present a comparative theoretical study of the electronic and vibrational energy relaxation and redistribution in photoexcited cycloparaphenylene carbon nanorings with inserted naphthalene, anthracene, and tetracene units using non-adiabatic excited-state molecular dynamics simulations. Calculated excited state structures reflect modifications of optical selection rules and appearance of low-energy electronic states localized on the acenes due to gradual departure from a perfect circular symmetry. After photoexcitation, an ultrafast electronic energy relaxation to the lowest excited state is observed on the time scale of hundreds of femtoseconds in all molecules studied. Concomitantly, the efficiency of the exciton trapping in the acene raises when moving from naphthalene to anthracene and to tetracene, being negligible in naphthalene, and ~60% and 70% in anthracene and tetracene within the first 500 fs after photoexcitation. Observed photoinduced dynamics is further analyzed in details using induced molecular distortions, delocatization properties of participating electronic states and non-adiabatic coupling strengths. Lastly, our results provide a number of insights into design of cyclic molecular systems for electronic and light-harvesting applications.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1321781

Report Number(s):: LA-UR-16-24517

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Vol. 6; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Strain-Promoted Reactivity of Alkyne-Containing Cycloparaphenylenes Schaub, Tobias A.; Margraf, Johannes T.; Zakharov, Lev Angewandte Chemie International Edition, Vol. 57, Issue 50 https://doi.org/10.1002/anie.201808611	journal	November 2018
Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study Titov, Evgenii; Humeniuk, Alexander; Mitrić, Roland Physical Chemistry Chemical Physics, Vol. 20, Issue 40 https://doi.org/10.1039/c8cp05240a	journal	January 2018
A diketopyrrolopyrrole-based macrocyclic conjugated molecule for organic electronics Li, Cheng; Wang, Chao; Guo, Yiting Journal of Materials Chemistry C, Vol. 7, Issue 13 https://doi.org/10.1039/c9tc00377k	journal	January 2019
Symmetry Breaking and the Turn-On Fluorescence of Small, Highly Strained Carbon Nanohoops Lovell, Terri; Colwell, Curtis; Zakarov, Lev N. Materials Science https://doi.org/10.26434/chemrxiv.7580027	journal	January 2019
Symmetry Breaking and the Turn-On Fluorescence of Small, Highly Strained Carbon Nanohoops Lovell, Terri; Colwell, Curtis; Zakharov, Lev N. Materials Science https://doi.org/10.26434/chemrxiv.7580027.v1	journal	January 2019

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