Electronic Delocalization, Vibrational Dynamics and Energy Transfer in Organic Chromophores

Nelson, Tammie Renee; Fernandez Alberti, Sebastian; Roitberg, Adrian; Tretiak, Sergei

doi:10.1021/acs.jpclett.7b00790

Title: Electronic Delocalization, Vibrational Dynamics and Energy Transfer in Organic Chromophores

Journal Article · Mon Jun 12 00:00:00 EDT 2017 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.7b00790 · OSTI ID:1414116

^[1]; Fernandez Alberti, Sebastian ^[2]; Roitberg, Adrian ^[3];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. Nacional de Quilmes, Bernal (Argentina)
Univ. of Florida, Gainesville, FL (United States)

The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excitations is very sensitive to molecular distortions. Vibrational nuclear motions can couple to electronic dynamics driving changes in localization. The electronic energy transfer among multiple chromophores arises from several distinct mechanisms that can give rise to experimentally measured signals. Atomistic simulations of coupled electron-vibrational dynamics can help uncover the nuclear motions directing energy flow. Through careful analysis of excited state wave function evolution and a useful fragmenting of multichromophore systems, through-bond transport and exciton hopping (through-space) mechanisms can be distinguished. Such insights are crucial in the interpretation of fluorescence anisotropy measurements and can aid materials design. Finally, this Perspective highlights the interconnected vibrational and electronic motions at the foundation of nonadiabatic dynamics where nuclear motions, including torsional rotations and bond vibrations, drive electronic transitions.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1414116

Report Number(s):: LA-UR--17-23765

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 13 Vol. 8; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Understanding the Surface Hopping View of Electronic Transitions and Decoherence Subotnik, Joseph E.; Jain, Amber; Landry, Brian Annual Review of Physical Chemistry, Vol. 67, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112245	journal	May 2016
Light harvesting in dendrimer materials: Designer photophysics and electrodynamics Andrews, David L. Journal of Materials Research, Vol. 27, Issue 4 https://doi.org/10.1557/jmr.2011.436	journal	January 2012
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Coherent exciton-vibrational dynamics and energy transfer in conjugated organics Nelson, Tammie R.; Ondarse-Alvarez, Dianelys; Oldani, Nicolas Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04694-8	journal	June 2018
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics Nelson, Tammie R.; Ondarse-Alvarez, Dianelys; Oldani, Nicolas Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04694-8	journal	June 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
First-principles quantum simulations of exciton diffusion on a minimal oligothiophene chain at finite temperature Binder, Robert; Burghardt, Irene Faraday Discussions, Vol. 221 https://doi.org/10.1039/c9fd00066f	journal	January 2020
The symmetrical quasi-classical approach to electronically nonadiabatic dynamics applied to ultrafast exciton migration processes in semiconducting polymers Liang, Ruibin; Cotton, Stephen J.; Binder, Robert The Journal of Chemical Physics, Vol. 149, Issue 4 https://doi.org/10.1063/1.5037815	journal	July 2018
Benchmark ab initio calculations on intermolecular structures and the exciton character of poly( p -phenylenevinylene) dimers Nieman, Reed; Aquino, Adelia J. A.; Lischka, Hans The Journal of Chemical Physics, Vol. 152, Issue 4 https://doi.org/10.1063/1.5139411	journal	January 2020
Signatures of Strong Vibronic Coupling Mediating Coherent Charge Transfer in Two-Dimensional Electronic Spectroscopy De Sio, Antonietta; Nguyen, Xuan Trung; Lienau, Christoph Zeitschrift für Naturforschung A, Vol. 74, Issue 8 https://doi.org/10.1515/zna-2019-0150	journal	August 2019
Resonance Energy Transfer: From Fundamental Theory to Recent Applications Jones, Garth A.; Bradshaw, David S. Frontiers in Physics, Vol. 7 https://doi.org/10.3389/fphy.2019.00100	journal	July 2019

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