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Generalized Mulliken-Hush analysis of electronic coupling interactions in compressed pi-stacked porphyrin-bridge-quinone systems.

Publication ,  Journal Article
Zheng, J; Kang, YK; Therien, MJ; Beratan, DN
Published in: Journal of the American Chemical Society
August 2005

Donor-acceptor interactions were investigated in a series of unusually rigid, cofacially compressed pi-stacked porphyrin-bridge-quinone systems. The two-state generalized Mulliken-Hush (GMH) approach was used to compute the coupling matrix elements. The theoretical coupling values evaluated with the GMH method were obtained from configuration interaction calculations using the INDO/S method. The results of this analysis are consistent with the comparatively soft distance dependences observed for both the charge separation and charge recombination reactions. Theoretical studies of model structures indicate that the phenyl units dominate the mediation of the donor-acceptor coupling and that the relatively weak exponential decay of rate with distance arises from the compression of this pi-electron stack.

Duke Scholars

Published In

Journal of the American Chemical Society

DOI

EISSN

1520-5126

ISSN

0002-7863

Publication Date

August 2005

Volume

127

Issue

32

Start / End Page

11303 / 11310

Related Subject Headings

  • Porphyrins
  • Molecular Structure
  • General Chemistry
  • Electron Transport
  • Benzoquinones
  • 40 Engineering
  • 34 Chemical sciences
  • 03 Chemical Sciences
 

Citation

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ICMJE
MLA
NLM
Zheng, J., Kang, Y. K., Therien, M. J., & Beratan, D. N. (2005). Generalized Mulliken-Hush analysis of electronic coupling interactions in compressed pi-stacked porphyrin-bridge-quinone systems. Journal of the American Chemical Society, 127(32), 11303–11310. https://doi.org/10.1021/ja050984y
Zheng, Jieru, Youn K. Kang, Michael J. Therien, and David N. Beratan. “Generalized Mulliken-Hush analysis of electronic coupling interactions in compressed pi-stacked porphyrin-bridge-quinone systems.Journal of the American Chemical Society 127, no. 32 (August 2005): 11303–10. https://doi.org/10.1021/ja050984y.
Zheng J, Kang YK, Therien MJ, Beratan DN. Generalized Mulliken-Hush analysis of electronic coupling interactions in compressed pi-stacked porphyrin-bridge-quinone systems. Journal of the American Chemical Society. 2005 Aug;127(32):11303–10.
Zheng, Jieru, et al. “Generalized Mulliken-Hush analysis of electronic coupling interactions in compressed pi-stacked porphyrin-bridge-quinone systems.Journal of the American Chemical Society, vol. 127, no. 32, Aug. 2005, pp. 11303–10. Epmc, doi:10.1021/ja050984y.
Zheng J, Kang YK, Therien MJ, Beratan DN. Generalized Mulliken-Hush analysis of electronic coupling interactions in compressed pi-stacked porphyrin-bridge-quinone systems. Journal of the American Chemical Society. 2005 Aug;127(32):11303–11310.
Journal cover image

Published In

Journal of the American Chemical Society

DOI

EISSN

1520-5126

ISSN

0002-7863

Publication Date

August 2005

Volume

127

Issue

32

Start / End Page

11303 / 11310

Related Subject Headings

  • Porphyrins
  • Molecular Structure
  • General Chemistry
  • Electron Transport
  • Benzoquinones
  • 40 Engineering
  • 34 Chemical sciences
  • 03 Chemical Sciences