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Tsuji Y, Movassagh R, Datta S, et al. Exponential Attenuation of Through-Bond Transmission in a Polyene: Theory and Potential Realizations. ACS Nano. 2015;9(11):11109-20doi: 10.1021/acsnano.5b04615.
Tsuji, Y., Movassagh, R., Datta, S., & Hoffmann, R. (2015). Exponential Attenuation of Through-Bond Transmission in a Polyene: Theory and Potential Realizations. ACS nano, 9(11), 11109-20. https://doi.org/10.1021/acsnano.5b04615
Tsuji, Yuta, et al. "Exponential Attenuation of Through-Bond Transmission in a Polyene: Theory and Potential Realizations." ACS nano vol. 9,11 (2015): 11109-20. doi: https://doi.org/10.1021/acsnano.5b04615
Tsuji Y, Movassagh R, Datta S, Hoffmann R. Exponential Attenuation of Through-Bond Transmission in a Polyene: Theory and Potential Realizations. ACS Nano. 2015 Nov 24;9(11):11109-20. doi: 10.1021/acsnano.5b04615. Epub 2015 Sep 29. PMID: 26390251.
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ACS Nano. 2015 Nov 24;9(11):11109-20. doi: 10.1021/acsnano.5b04615. Epub 2015 Sep 29.

Exponential Attenuation of Through-Bond Transmission in a Polyene: Theory and Potential Realizations.

ACS nano

Yuta Tsuji, Ramis Movassagh, Supriyo Datta, Roald Hoffmann

Affiliations

  1. Department of Chemistry and Chemical Biology, Cornell University , Baker Laboratory, Ithaca, New York 14853, United States.
  2. Department of Mathematics, Massachusetts Institute of Technology , Building E18, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139-4307, United States.
  3. School of Electrical and Computer Engineering, Purdue University , Electrical Engineering Building, 465 Northwestern Avenue, West Lafayette, Indiana 47907-2035, United States.

PMID: 26390251 DOI: 10.1021/acsnano.5b04615

Abstract

An exponential falloff with separation of electron transfer and transport through molecular wires is observed and has attracted theoretical attention. In this study, the attenuation of transmission in linear and cyclic polyenes is related to bond alternation. The explicit form of the zeroth Green's function in a Hückel model for bond-alternated polyenes leads to an analytical expression of the conductance decay factor β. The β values calculated from our model (β(CN) values, per repeat unit of double and single bond) range from 0.28 to 0.37, based on carotenoid crystal structures. These theoretical β values are slightly smaller than experimental values. The difference can be assigned to the effect of anchoring groups, which are not included in our model. A local transmission analysis for cyclic polyenes, and for [14]annulene in particular, shows that bond alternation affects dramatically not only the falloff behavior but also the choice of a transmission pathway by electrons. Transmission follows a well-demarcated system of π bonds, even when there is a shorter-distance path with roughly the same kind of "electronic matter" intervening.

Keywords: annulenes; bond alternation; exponential falloff; molecular transmission

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