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Title: Nature of ground and electronic excited states of higher acenes

Abstract

Significance Higher acenes are promising organic semiconductors with versatile electronic properties. A better understanding of their ground- and electronic excited states will benefit further molecular design and future applications. However, their instability and multireference character have impeded experimental and theoretical studies. Here, we use the recently developed particle–particle random-phase approximation in combination with a diradical analysis to unveil the nature of their ground- and electronic excited states. The excitation energies are presented, along with a detailed description of the bonding nature, which switches from regular molecules to full diradicals, and then even to polyradicals. The likelihood of singlet fission is briefly discussed from an energetic perspective.

Authors:
 [1]; ORCiD logo [2];  [3]
+ Show Author Affiliations
  1. Department of Chemistry, Duke University, Durham, NC 27708,
  2. Department of Chemistry, University of Washington, Seattle, WA 98195,
  3. Department of Chemistry, Duke University, Durham, NC 27708,, Department of Physics, Duke University, Durham, NC 27708,, Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, China
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC), Washington, D.C. (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1295943
Alternate Identifier(s):
OSTI ID: 1387978
Grant/Contract Number:  
SC0012575
Resource Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 113 Journal Issue: 35; Journal ID: ISSN 0027-8424
Publisher:
Proceedings of the National Academy of Sciences
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (heterogeneous); solar (photovoltaic); energy storage (including batteries and capacitors); hydrogen and fuel cells; defects; mechanical behavior; materials and chemistry by design; synthesis (novel materials)

Citation Formats

Yang, Yang, Davidson, Ernest R., and Yang, Weitao. Nature of ground and electronic excited states of higher acenes. United States: N. p., 2016. Web. doi:10.1073/pnas.1606021113.
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Yang, Yang, Davidson, Ernest R., & Yang, Weitao. Nature of ground and electronic excited states of higher acenes. United States. https://doi.org/10.1073/pnas.1606021113
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Yang, Yang, Davidson, Ernest R., and Yang, Weitao. Mon . "Nature of ground and electronic excited states of higher acenes". United States. https://doi.org/10.1073/pnas.1606021113.
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@article{osti_1295943,
title = {Nature of ground and electronic excited states of higher acenes},
author = {Yang, Yang and Davidson, Ernest R. and Yang, Weitao},
abstractNote = {Significance Higher acenes are promising organic semiconductors with versatile electronic properties. A better understanding of their ground- and electronic excited states will benefit further molecular design and future applications. However, their instability and multireference character have impeded experimental and theoretical studies. Here, we use the recently developed particle–particle random-phase approximation in combination with a diradical analysis to unveil the nature of their ground- and electronic excited states. The excitation energies are presented, along with a detailed description of the bonding nature, which switches from regular molecules to full diradicals, and then even to polyradicals. The likelihood of singlet fission is briefly discussed from an energetic perspective.},
doi = {10.1073/pnas.1606021113},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 35,
volume = 113,
place = {United States},
year = {Mon Aug 15 00:00:00 EDT 2016},
month = {Mon Aug 15 00:00:00 EDT 2016}
}
Copy to clipboard
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  • The Journal of Physical Chemistry B, Vol. 108, Issue 18
  • DOI: 10.1021/jp036199u

Double-Hybrid Density Functionals Provide a Balanced Description of Excited 1 L a and 1 L b States in Polycyclic Aromatic Hydrocarbons
journal, August 2011

  • Goerigk, Lars; Grimme, Stefan
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 10
  • DOI: 10.1021/ct200380v

Heterofission in pentacene-doped tetracene single crystals
journal, September 1977

Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation
journal, January 2015

  • Zhang, Du; Peng, Degao; Zhang, Peng
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 2
  • DOI: 10.1039/C4CP04109G

Heptacene: Increased Persistence of a 4 n +2 π-Electron Polycyclic Aromatic Hydrocarbon by Oxidation to the 4 n  π-Electron Dication
journal, July 2013

  • Einholz, Ralf; Bettinger, Holger F.
  • Angewandte Chemie International Edition, Vol. 52, Issue 37
  • DOI: 10.1002/anie.201209722

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples
journal, January 2009

  • Casanova, David; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 42
  • DOI: 10.1039/b911513g

Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission
journal, December 2014

  • Coto, Pedro B.; Sharifzadeh, Sahar; Neaton, Jeffrey B.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 1
  • DOI: 10.1021/ct500510k

The dependence of the absorption and fluorescence parameters, the intersystem crossing and internal conversion rate constants on the number of rings in polyacene molecules
journal, October 1997

  • Nijegorodov, N.; Ramachandran, V.; Winkoun, D. P.
  • Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 53, Issue 11
  • DOI: 10.1016/S1386-1425(97)00071-1

Organic Thin Film Transistors for Large Area Electronics
journal, January 2002

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