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Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities

Publication ,  Journal Article
Jiang, N; Zuber, G; Keinan, S; Nayak, A; Yang, W; Therien, MJ; Beratan, DN
Published in: Journal of Physical Chemistry C
May 3, 2012

Figure Persented: A new series of push-pull porphyrin-based chromophores with unusually large static first hyperpolarizabilities are designed on the basis of coupled-perturbed Hartree-Fock and density functional calculations. The proper combination of critical building blocks, including a ruthenium(II) bisterpyridine complex, proquinoidal thiadiazoloquinoxaline, and (porphinato)zinc(II) units, gives rise to considerable predicted enhancements of the static nonlinear optical (NLO) response, computed to be as large as 11 300 × 10 -30 esu, 2 orders of magnitude larger than the benchmark [5-((4′-(dimethylamino)phenyl)ethynyl)-15-((4″-nitrophenyl)ethynyl) porphinato]zinc(II) chromophore. A two-state model was found to be useful for the qualitative description of the first hyperpolarizabilities in this class of NLO chromophores, which are predicted to have hyperpolarizabilities approaching the fundamental limit predicted to be attainable by empirical theoretical models. © 2012 American Chemical Society.

Duke Scholars

Published In

Journal of Physical Chemistry C

DOI

EISSN

1932-7455

ISSN

1932-7447

Publication Date

May 3, 2012

Volume

116

Issue

17

Start / End Page

9724 / 9733

Related Subject Headings

  • Physical Chemistry
  • 40 Engineering
  • 34 Chemical sciences
  • 10 Technology
  • 09 Engineering
  • 03 Chemical Sciences
 

Citation

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Jiang, N., Zuber, G., Keinan, S., Nayak, A., Yang, W., Therien, M. J., & Beratan, D. N. (2012). Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities. Journal of Physical Chemistry C, 116(17), 9724–9733. https://doi.org/10.1021/jp2115065
Jiang, N., G. Zuber, S. Keinan, A. Nayak, W. Yang, M. J. Therien, and D. N. Beratan. “Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities.” Journal of Physical Chemistry C 116, no. 17 (May 3, 2012): 9724–33. https://doi.org/10.1021/jp2115065.
Jiang N, Zuber G, Keinan S, Nayak A, Yang W, Therien MJ, et al. Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities. Journal of Physical Chemistry C. 2012 May 3;116(17):9724–33.
Jiang, N., et al. “Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities.” Journal of Physical Chemistry C, vol. 116, no. 17, May 2012, pp. 9724–33. Scopus, doi:10.1021/jp2115065.
Jiang N, Zuber G, Keinan S, Nayak A, Yang W, Therien MJ, Beratan DN. Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities. Journal of Physical Chemistry C. 2012 May 3;116(17):9724–9733.
Journal cover image

Published In

Journal of Physical Chemistry C

DOI

EISSN

1932-7455

ISSN

1932-7447

Publication Date

May 3, 2012

Volume

116

Issue

17

Start / End Page

9724 / 9733

Related Subject Headings

  • Physical Chemistry
  • 40 Engineering
  • 34 Chemical sciences
  • 10 Technology
  • 09 Engineering
  • 03 Chemical Sciences