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Title: Electron localization of anions probed by nitrile vibrations

Abstract

Localization and delocalization of electrons is a key concept in chemistry, and is one of the important factors determining the efficiency of electron transport through organic conjugated molecules, which have potential to act as “molecular wires”. This, in turn, substantially influences the efficiencies of organic solar cells and other molecular electronic devices. It is also necessary to understand the electronic energy landscape and the dynamics of electrons through molecular chain that govern their transport capabilities in one-dimensional conjugated chains so that we can better define the design principles of conjugated molecules for their applications. We show that nitrile ν(C≡N) vibrations respond to the degree of electron localization in nitrile-substituted organic anions by utilizing time-resolved infrared (TRIR) detection combined with pulse radiolysis. Measurements of a series of aryl nitrile anions allow us to construct a semi-empirical calibration curve between the changes in the ν(C≡N) IR shifts and the changes in the electronic charges from the neutral to the anion states in the nitriles; more electron localization in the nitrile anion results in larger IR shifts. Furthermore, the IR linewidth in anions can report a structural change accompanying changes in the electronic density distribution. Probing the shift of the nitrile ν(C≡N) IRmore » vibrational bands enables us to determine how the electron is localized in anions of nitrile-functionalized oligofluorenes, considered as organic mixed-valence compounds. We estimate the diabatic electron transfer distance, electronic coupling strengths, and energy barriers in these organic mixed-valence compounds. The analysis reveals a dynamic picture, showing that the electron is moving back and forth within the oligomers with a small activation energy of ≤ kBT, likely controlled by the movement of dihedral angles between monomer units. Thus, implications for the electron transport capability in "molecular wires" are discussed.« less

Authors:
 [1];  [1];  [1];  [1]
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  1. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1214538
Report Number(s):
BNL-108351-2015-JA
Journal ID: ISSN 0002-7863; R&D Project: CO004; KC0304030
Grant/Contract Number:  
SC00112704
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 137; Journal Issue: 34; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Mani, Tomoyasu, Grills, David C., Newton, Marshall D., and Miller, John R. Electron localization of anions probed by nitrile vibrations. United States: N. p., 2015. Web. doi:10.1021/jacs.5b04648.
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Mani, Tomoyasu, Grills, David C., Newton, Marshall D., & Miller, John R. Electron localization of anions probed by nitrile vibrations. United States. https://doi.org/10.1021/jacs.5b04648
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Mani, Tomoyasu, Grills, David C., Newton, Marshall D., and Miller, John R. Sun . "Electron localization of anions probed by nitrile vibrations". United States. https://doi.org/10.1021/jacs.5b04648. https://www.osti.gov/servlets/purl/1214538.
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@article{osti_1214538,
title = {Electron localization of anions probed by nitrile vibrations},
author = {Mani, Tomoyasu and Grills, David C. and Newton, Marshall D. and Miller, John R.},
abstractNote = {Localization and delocalization of electrons is a key concept in chemistry, and is one of the important factors determining the efficiency of electron transport through organic conjugated molecules, which have potential to act as “molecular wires”. This, in turn, substantially influences the efficiencies of organic solar cells and other molecular electronic devices. It is also necessary to understand the electronic energy landscape and the dynamics of electrons through molecular chain that govern their transport capabilities in one-dimensional conjugated chains so that we can better define the design principles of conjugated molecules for their applications. We show that nitrile ν(C≡N) vibrations respond to the degree of electron localization in nitrile-substituted organic anions by utilizing time-resolved infrared (TRIR) detection combined with pulse radiolysis. Measurements of a series of aryl nitrile anions allow us to construct a semi-empirical calibration curve between the changes in the ν(C≡N) IR shifts and the changes in the electronic charges from the neutral to the anion states in the nitriles; more electron localization in the nitrile anion results in larger IR shifts. Furthermore, the IR linewidth in anions can report a structural change accompanying changes in the electronic density distribution. Probing the shift of the nitrile ν(C≡N) IR vibrational bands enables us to determine how the electron is localized in anions of nitrile-functionalized oligofluorenes, considered as organic mixed-valence compounds. We estimate the diabatic electron transfer distance, electronic coupling strengths, and energy barriers in these organic mixed-valence compounds. The analysis reveals a dynamic picture, showing that the electron is moving back and forth within the oligomers with a small activation energy of ≤ kBT, likely controlled by the movement of dihedral angles between monomer units. Thus, implications for the electron transport capability in "molecular wires" are discussed.},
doi = {10.1021/jacs.5b04648},
journal = {Journal of the American Chemical Society},
number = 34,
volume = 137,
place = {United States},
year = {Sun Aug 02 00:00:00 EDT 2015},
month = {Sun Aug 02 00:00:00 EDT 2015}
}
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Works referenced in this record:

Assessment of a long-range corrected hybrid functional
journal, December 2006

  • Vydrov, Oleg A.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 125, Issue 23
  • DOI: 10.1063/1.2409292

Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory
journal, December 2001

  • Grozema, F. C.; Telesca, R.; Jonkman, H. T.
  • The Journal of Chemical Physics, Vol. 115, Issue 21
  • DOI: 10.1063/1.1415085

Dynamical solvent effects on activated electron-transfer reactions: principles, pitfalls, and progress
journal, May 1992

Estimation of Electron Transfer Distances from AM1 Calculations
journal, November 2000

  • Nelsen, Stephen F.; Newton, Marshall D.
  • The Journal of Physical Chemistry A, Vol. 104, Issue 44
  • DOI: 10.1021/jp002211w

Polarons, Compressed Polarons, and Bipolarons in Conjugated Polymers
journal, December 2013

  • Bakalis, Jin; Cook, Andrew R.; Asaoka, Sadayuki
  • The Journal of Physical Chemistry C, Vol. 118, Issue 1
  • DOI: 10.1021/jp408910a

The LEAF picosecond pulse radiolysis facility at Brookhaven National Laboratory
journal, November 2004

  • Wishart, James F.; Cook, Andrew R.; Miller, John R.
  • Review of Scientific Instruments, Vol. 75, Issue 11
  • DOI: 10.1063/1.1807004

STARK SPECTROSCOPY: Applications in Chemistry, Biology, and Materials Science
journal, October 1997

Electronic Structure and Optical Properties of Charged Oligofluorenes Studied by VIS/NIR Spectroscopy and Time-Dependent Density Functional Theory
journal, March 2006

  • Fratiloiu, Silvia; Grozema, Ferdinand C.; Koizumi, Yoshiko
  • The Journal of Physical Chemistry B, Vol. 110, Issue 12
  • DOI: 10.1021/jp055785f

Electron-Vibrational Dynamics of Photoexcited Polyfluorenes
journal, September 2004

  • Franco, Ignacio; Tretiak, Sergei
  • Journal of the American Chemical Society, Vol. 126, Issue 38
  • DOI: 10.1021/ja0489285

Symmetry vs. fluxionality, a radical anion with borderline properties
journal, October 1976

  • Mazur, Stephen; Streekumar, C.; Schroeder, Albert H.
  • Journal of the American Chemical Society, Vol. 98, Issue 21
  • DOI: 10.1021/ja00437a056

Electronic Structures of Exciplexes and Excited Charge-Transfer Complexes
journal, September 1994

  • Gould, Ian R.; Young, Ralph H.; Mueller, Leonard J.
  • Journal of the American Chemical Society, Vol. 116, Issue 18
  • DOI: 10.1021/ja00097a028

Probing Ground-to-CT State Electronic Coupling for the System with No Apparent Charge Transfer Absorption Intensity by Ultrafast Visible-Pump/Mid-IR-Probe Spectroscopy
journal, October 2011

  • Kim, Hyeong-Mook; Park, Jaeheung; Lee, Young Tak
  • The Journal of Physical Chemistry C, Vol. 115, Issue 45
  • DOI: 10.1021/jp207122e

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
journal, August 2006

  • Improta, Roberto; Barone, Vincenzo; Scalmani, Giovanni
  • The Journal of Chemical Physics, Vol. 125, Issue 5
  • DOI: 10.1063/1.2222364

X-ray Structure Analysis and the Intervalent Electron Transfer in Organic Mixed-Valence Crystals with Bridged Aromatic Cation Radicals
journal, February 2002

  • Lindeman, Sergey V.; Rosokha, Sergiy V.; Sun, Duoli
  • Journal of the American Chemical Society, Vol. 124, Issue 5
  • DOI: 10.1021/ja011579j

Watching Electrons Move in Real Time:  Ultrafast Infrared Spectroscopy of a Polymer Blend Photovoltaic Material
journal, December 2007

  • Barbour, Larry W.; Hegadorn, Maureen; Asbury, John B.
  • Journal of the American Chemical Society, Vol. 129, Issue 51
  • DOI: 10.1021/ja074657x

Direct approach to measuring the Franck-Condon barrier to electron transfer between metal ions
journal, July 1969

  • Creutz, Carol; Taube, Henry
  • Journal of the American Chemical Society, Vol. 91, Issue 14
  • DOI: 10.1021/ja01042a072

Charge Photogeneration in Organic Solar Cells
journal, November 2010

  • Clarke, Tracey M.; Durrant, James R.
  • Chemical Reviews, Vol. 110, Issue 11, p. 6736-6767
  • DOI: 10.1021/cr900271s

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
journal, August 2007

  • Improta, Roberto; Scalmani, Giovanni; Frisch, Michael J.
  • The Journal of Chemical Physics, Vol. 127, Issue 7
  • DOI: 10.1063/1.2757168

Conjugated “Molecular Wire” for Excitons
journal, April 2010

  • Shibano, Yuki; Imahori, Hiroshi; Sreearunothai, Paiboon
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 9
  • DOI: 10.1021/jz100380m

Role of Bad Dihedral Angles: Methylfluorenes Act as Energy Barriers for Excitons and Polarons of Oligofluorenes
journal, September 2014

  • Mani, Tomoyasu; Miller, John R.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 40
  • DOI: 10.1021/jp5080626

Stark Realities †
journal, March 2009

  • Boxer, Steven G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 10
  • DOI: 10.1021/jp8067393

Charge-Localized p -Phenylenedihydrazine Radical Cations:  ESR and Optical Studies of Intramolecular Electron Transfer Rates
journal, October 1997

  • Nelsen, Stephen F.; Ismagilov, Rustem F.; Powell, Douglas R.
  • Journal of the American Chemical Society, Vol. 119, Issue 42
  • DOI: 10.1021/ja9720321

Chain-Length Dependence of the Electrochemical Properties of Conjugated Oligofluorenes
journal, October 2005

  • Chi, Chunyan; Wegner, Gerhard
  • Macromolecular Rapid Communications, Vol. 26, Issue 19
  • DOI: 10.1002/marc.200500437

A vibronic model for IR absorption by a mixed valence anion radical
journal, November 1978

  • Schroeder, Albert H.; Mazur, Stephen
  • Journal of the American Chemical Society, Vol. 100, Issue 23
  • DOI: 10.1021/ja00491a035

Adiabatic Electron Transfer: Comparison of Modified Theory with Experiment
journal, October 1997

Electron Paramagnetic Resonance Spectroscopy of Bis(triarylamine) Paracyclophanes as Model Compounds for the Intermolecular Charge-Transfer in Solid State Materials for Optoelectronic Applications
journal, January 2009

  • Kattnig, Daniel R.; Mladenova, Boryana; Grampp, Günter
  • The Journal of Physical Chemistry C, Vol. 113, Issue 7
  • DOI: 10.1021/jp8107705

Quantum Mechanical Continuum Solvation Models
journal, August 2005

  • Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto
  • Chemical Reviews, Vol. 105, Issue 8
  • DOI: 10.1021/cr9904009

Vibrational Stark Effects To Identify Ion Pairing and Determine Reduction Potentials in Electrolyte-Free Environments
journal, January 2015

  • Mani, Tomoyasu; Grills, David C.; Miller, John R.
  • Journal of the American Chemical Society, Vol. 137, Issue 3
  • DOI: 10.1021/ja512302c

Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
journal, April 1990

  • Breneman, Curt M.; Wiberg, Kenneth B.
  • Journal of Computational Chemistry, Vol. 11, Issue 3
  • DOI: 10.1002/jcc.540110311

Quantum-chemical insights into mixed-valence systems: within and beyond the Robin–Day scheme
journal, January 2014

The Formation and Recombination Kinetics of Positively Charged Poly(phenylene vinylene) Chains in Pulse-Irradiated Dilute Solutions
journal, July 2003

  • Grozema, Ferdinand C.; Hoofman, Romano J. O. M.; Candeias, Luis P.
  • The Journal of Physical Chemistry A, Vol. 107, Issue 31
  • DOI: 10.1021/jp022379c

Carbonyl Spectator Bonds as Sensitive Sensors for Charge Transfer Reactions on the Femtosecond Time Scale
journal, June 2000

  • Volk, Martin; Gilch, Peter; Kompa, Christian
  • The Journal of Physical Chemistry A, Vol. 104, Issue 21
  • DOI: 10.1021/jp000575i

Insights into Current Limitations of Density Functional Theory
journal, August 2008

Solvent-Induced Infrared Frequency Shifts in Aromatic Nitriles Are Quantitatively Described by the Vibrational Stark Effect
journal, April 2012

  • Levinson, Nicholas M.; Fried, Stephen D.; Boxer, Steven G.
  • The Journal of Physical Chemistry B, Vol. 116, Issue 35
  • DOI: 10.1021/jp301054e

Distance Dependence of Electron Transfer Rates
journal, May 1985

Electron and Hole Transport To Trap Groups at the Ends of Conjugated Polyfluorenes
journal, September 2008

  • Asaoka, Sadayuki; Takeda, Norihiko; Iyoda, Tomokazu
  • Journal of the American Chemical Society, Vol. 130, Issue 36
  • DOI: 10.1021/ja800426z

How intermolecular geometrical disorder affects the molecular doping of donor–acceptor copolymers
journal, March 2015

  • Di Nuzzo, Daniele; Fontanesi, Claudio; Jones, Rebecca
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7460

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

The Degree of Charge Transfer in Ground and Charge-Separated States Revealed by Ultrafast Visible Pump/Mid-IR Probe Spectroscopy
journal, April 2004

  • Rubtsov, Igor V.; Kang, Youn K.; Redmore, Naomi P.
  • Journal of the American Chemical Society, Vol. 126, Issue 16
  • DOI: 10.1021/ja030674k

Organic Mixed-Valence Compounds: A Playground for Electrons and Holes
journal, November 2011

  • Heckmann, Alexander; Lambert, Christoph
  • Angewandte Chemie International Edition, Vol. 51, Issue 2
  • DOI: 10.1002/anie.201100944

Optical absorption from polarons in a model of polyacetylene
journal, April 1983

Intramolecular vibrational excitations accompanying solvent‐controlled electron transfer reactions
journal, January 1988

  • Jortner, Joshua; Bixon, Mordechai
  • The Journal of Chemical Physics, Vol. 88, Issue 1
  • DOI: 10.1063/1.454632

Recent development of push–pull conjugated polymers for bulk-heterojunction photovoltaics: rational design and fine tailoring of molecular structures
journal, January 2012

  • Duan, Chunhui; Huang, Fei; Cao, Yong
  • Journal of Materials Chemistry, Vol. 22, Issue 21
  • DOI: 10.1039/c2jm30470h

Giant infrared absorption bands of electrons and holes in conjugated molecules
journal, November 2013

  • Zamadar, Matibur; Asaoka, Sadayuki; Grills, David C.
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms3818

Electrochromism and Solvatochromism
journal, March 1969

Temperature Effects on Electron Transfer within Intervalence Bis(Hydrazine) Radical Cations
journal, August 1999

  • Nelsen, Stephen F.; Ismagilov, Rustem F.; Gentile, Kevin E.
  • Journal of the American Chemical Society, Vol. 121, Issue 30
  • DOI: 10.1021/ja984047k

Thermochromism in polyalkylthiophenes: Molecular aspects from vibrational spectroscopy
journal, March 1991

  • Zerbi, G.; Chierichetti, B.; Ingänas, O.
  • The Journal of Chemical Physics, Vol. 94, Issue 6
  • DOI: 10.1063/1.460593

The Localized-to-Delocalized Transition in Mixed-Valence Chemistry
journal, September 2001

  • Demadis, Konstantinos D.; Hartshorn, Chris M.; Meyer, Thomas J.
  • Chemical Reviews, Vol. 101, Issue 9
  • DOI: 10.1021/cr990413m

Charge Mobilities in Conjugated Polymers Measured by Pulse Radiolysis Time-Resolved Microwave Conductivity: From Single Chains to Solids
journal, November 2011

  • Grozema, Ferdinand C.; Siebbeles, Laurens D. A.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 23
  • DOI: 10.1021/jz201229a

Photoinduced Symmetry-Breaking Charge Separation
journal, March 2012

Nature and Energies of Electrons and Holes in a Conjugated Polymer, Polyfluorene
journal, December 2006

  • Takeda, Norihiko; Asaoka, Sadayuki; Miller, John R.
  • Journal of the American Chemical Society, Vol. 128, Issue 50
  • DOI: 10.1021/ja062596h

Tests of functionals for systems with fractional electron number
journal, April 2007

  • Vydrov, Oleg A.; Scuseria, Gustavo E.; Perdew, John P.
  • The Journal of Chemical Physics, Vol. 126, Issue 15
  • DOI: 10.1063/1.2723119

Arylamine-Substituted Oligo(ladder-type pentaphenylene)s:  Electronic Communication between Bridged Redox Centers
journal, October 2007

  • Zhou, Gang; Baumgarten, Martin; Müllen, Klaus
  • Journal of the American Chemical Society, Vol. 129, Issue 40
  • DOI: 10.1021/ja073148s

Constructing diabatic states from adiabatic states: Extending generalized Mulliken–Hush to multiple charge centers with Boys localization
journal, December 2008

  • Subotnik, Joseph E.; Yeganeh, Sina; Cave, Robert J.
  • The Journal of Chemical Physics, Vol. 129, Issue 24
  • DOI: 10.1063/1.3042233

The Class II/III Transition in Triarylamine Redox Systems
journal, September 1999

  • Lambert, Christoph; Nöll, Gilbert
  • Journal of the American Chemical Society, Vol. 121, Issue 37
  • DOI: 10.1021/ja991264s

Solvent Effect on Intramolecular Electron Transfer Rate of 1,3-Dinitrobenzene Radical Anion
journal, February 1998

  • Hosoi, Haruko; Mori, Yukie; Masuda, Yuichi
  • Chemistry Letters, Vol. 27, Issue 2
  • DOI: 10.1246/cl.1998.177

Charge-Transfer Transitions in Triarylamine Mixed-Valence Systems:  A Joint Density Functional Theory and Vibronic Coupling Study
journal, September 2002

  • Coropceanu, V.; Malagoli, M.; André, J. M.
  • Journal of the American Chemical Society, Vol. 124, Issue 35
  • DOI: 10.1021/ja026437j

Organic Mixed Valence
journal, August 2011

  • Hankache, Jihane; Wenger, Oliver S.
  • Chemical Reviews, Vol. 111, Issue 8
  • DOI: 10.1021/cr100441k

Barrierless Free Carrier Formation in an Organic Photovoltaic Material Measured with Ultrafast Vibrational Spectroscopy
journal, November 2009

  • Pensack, Ryan D.; Asbury, John B.
  • Journal of the American Chemical Society, Vol. 131, Issue 44
  • DOI: 10.1021/ja906293q

Intramolecular Charge Transport along Isolated Chains of Conjugated Polymers:  Effect of Torsional Disorder and Polymerization Defects
journal, August 2002

  • Grozema, Ferdinand C.; van Duijnen, Piet Th.; Berlin, Yuri A.
  • The Journal of Physical Chemistry B, Vol. 106, Issue 32
  • DOI: 10.1021/jp021114v

Binuclear complexes of ruthenium ammines
journal, February 1973

  • Creutz, Carol.; Taube, H.
  • Journal of the American Chemical Society, Vol. 95, Issue 4
  • DOI: 10.1021/ja00785a016

Solvent Control of Charge Localization in 11-Bond Bridged Dinitroaromatic Radical Anions
journal, May 2007

  • Nelsen, Stephen F.; Weaver, Michael N.; Telo, João P.
  • Journal of the American Chemical Society, Vol. 129, Issue 22
  • DOI: 10.1021/ja067088m

Charge Transport along Coiled Conjugated Polymer Chains
journal, July 2007

  • Prins, Paulette; Grozema, Ferdinand C.; Galbrecht, Frank
  • The Journal of Physical Chemistry C, Vol. 111, Issue 29
  • DOI: 10.1021/jp071077d

Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements
journal, January 1996

Intramolecular Electronic Couplings in Class II/III Organic Mixed-Valence Systems of Bis(1,4-dimethoxybenzene)
journal, November 2012

  • Yang, Juanhua; Zhang, Weiwei; Si, Yubing
  • The Journal of Physical Chemistry B, Vol. 116, Issue 48
  • DOI: 10.1021/jp308242s

Predicting the Localized/Delocalized Character of Mixed-Valence Diquinone Radical Anions. Toward the Right Answer for the Right Reason
journal, October 2012

  • Renz, Manuel; Kaupp, Martin
  • The Journal of Physical Chemistry A, Vol. 116, Issue 43
  • DOI: 10.1021/jp308294r

Theoretical Investigation of the Ground and Excited States of Coumarin 151 and Coumarin 120
journal, October 2002

  • Cave, Robert J.; Burke, Kieron; Castner, Edward W.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 40
  • DOI: 10.1021/jp026071x

Nuclear, electronic, and frequency factors in electron transfer reactions
journal, September 1982

Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers:  A Molecular Picture
journal, November 2004

  • Brédas, Jean-Luc; Beljonne, David; Coropceanu, Veaceslav
  • Chemical Reviews, Vol. 104, Issue 11
  • DOI: 10.1021/cr040084k

Intrachain Electron Transfer in Conducting Oligomers and Polymers:  The Mixed Valence Approach
journal, June 2006

  • Lacroix, Jean Christophe; Chane-Ching, Kathleen Isabelle; Maquère, Fabrice
  • Journal of the American Chemical Society, Vol. 128, Issue 22
  • DOI: 10.1021/ja060390a

Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates
journal, September 2005

  • Subotnik, Joseph E.; Dutoi, Anthony D.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 123, Issue 11
  • DOI: 10.1063/1.2033687

Structural Changes Accompanying Intramolecular Electron Transfer:  Focus on Twisted Intramolecular Charge-Transfer States and Structures
journal, October 2003

  • Grabowski, Zbigniew R.; Rotkiewicz, Krystyna; Rettig, Wolfgang
  • Chemical Reviews, Vol. 103, Issue 10
  • DOI: 10.1021/cr940745l

Mobility of Holes in Oligo- and Polyfluorenes of Defined Lengths
journal, March 2014

  • Bird, Matthew J.; Reid, Obadiah G.; Cook, Andrew R.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 12
  • DOI: 10.1021/jp5010874

Exciplex Formation in Bimolecular Photoinduced Electron-Transfer Investigated by Ultrafast Time-Resolved Infrared Spectroscopy
journal, February 2014

  • Koch, Marius; Letrun, Romain; Vauthey, Eric
  • Journal of the American Chemical Society, Vol. 136, Issue 10
  • DOI: 10.1021/ja500812u

Reduced Electronic Spaces for Modeling Donor/Acceptor Interactions †
journal, November 2010

  • Cave, Robert J.; Edwards, Stephen T.; Kouzelos, J. Andrew
  • The Journal of Physical Chemistry B, Vol. 114, Issue 45
  • DOI: 10.1021/jp102353q

Dicyanoaromatic radical anions as mixed valence species: DICYANOAROMATIC RADICAL ANIONS
journal, January 2012

  • Moneo, Álvaro; Carvalho, M. Fernanda N. N.; Telo, João P.
  • Journal of Physical Organic Chemistry, Vol. 25, Issue 7
  • DOI: 10.1002/poc.2905

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions
journal, June 2009

  • Subotnik, Joseph E.; Cave, Robert J.; Steele, Ryan P.
  • The Journal of Chemical Physics, Vol. 130, Issue 23
  • DOI: 10.1063/1.3148777

Development of nanosecond time-resolved infrared detection at the LEAF pulse radiolysis facility
journal, April 2015

  • Grills, David C.; Farrington, Jaime A.; Layne, Bobby H.
  • Review of Scientific Instruments, Vol. 86, Issue 4
  • DOI: 10.1063/1.4918728

Effects of Rapid Intramolecular Electron Transfer on Vibrational Spectra
journal, August 1997

Polarons, Bipolarons, and Side-By-Side Polarons in Reduction of Oligofluorenes
journal, June 2012

  • Zaikowski, Lori; Kaur, Parmeet; Gelfond, Claudia
  • Journal of the American Chemical Society, Vol. 134, Issue 26
  • DOI: 10.1021/ja301494n

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001

Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
journal, August 2006

  • Vydrov, Oleg A.; Heyd, Jochen; Krukau, Aliaksandr V.
  • The Journal of Chemical Physics, Vol. 125, Issue 7
  • DOI: 10.1063/1.2244560

Infrared spectral data on strong intramolecular electron interaction in some anion radicals containing CN groups
journal, December 1971

Solvent Effects on the Coexistence of Localized and Delocalized 4,4′-Dinitrotolane Radical Anion by Resonance Raman Spectroscopy
journal, June 2010

  • Hoekstra, Ryan M.; Telo, João P.; Wu, Qin
  • Journal of the American Chemical Society, Vol. 132, Issue 26
  • DOI: 10.1021/ja1017859

Semiconducting Polyfluorenes—Towards Reliable Structure-Property Relationships
journal, April 2002

The Chemistry of Conducting Polythiophenes
journal, January 1998

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