Please use this identifier to cite or link to this item: https://hdl.handle.net/2440/75792
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Type: Journal article
Title: Electrochemical and computational studies on intramolecular dissociative electron transfer in β‐peptides
Other Titles: Electrochemical and computational studies on intramolecular dissociative electron transfer in beta-peptides
Author: Yu, J.
Huang, D.
Shapter, J.
Abell, A.
Citation: The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 2012; 116(50):26608-26617
Publisher: American Chemical Society
Issue Date: 2012
ISSN: 1932-7447
1932-7455
Statement of
Responsibility: 
Jingxian Yu, David M. Huang, Joe G. Shapter, and Andrew D. Abell
Abstract: The preparation of the β-peptides PCB-β3Val- β3Ala-β3Leu-NHC(CH3) 2OOtBu and PCB-(β3Val-β3Ala- β3Leu)2-NHC(CH3)2OOtBu, with a specific donor and acceptor at each terminus, is described. Circular dichroism, 2D NMR, and density functional theory calculations confirmed that PCB-(β3Val-β3Ala-β3Leu) 2-NHC(CH3)2OOtBu adopts a 14-helix conformation, whereas PCB-β3Val-β3Ala- β3Leu-NHC(CH3)2OOtBu has an ill-defined secondary structure. The electron-transfer rate constants in the two peptides were found to be 2580 and 9.8 s-1 respectively. Computational simulations based on Marcus theory coupled to constrained density functional theory provide clear theoretical evidence that different electron-transport pathways occur in the two peptides due to their different conformations: sequential hopping within PCB-(β3Val-β3Ala- β3Leu)2-NHC(CH3)2OOtBu and superexchange within PCB-β3Val-β3Ala- β3Leu-NHC(CH3)2OOtBu. Electron population analysis provides the first clear theoretical evidence that amide groups can act as hopping sites in long-range electron transfer. © 2012 American Chemical Society.
Rights: © 2012 American Chemical Society
DOI: 10.1021/jp3082563
Grant ID: http://purl.org/au-research/grants/arc/DP0985176
http://purl.org/au-research/grants/arc/DP0985176
Published version: http://dx.doi.org/10.1021/jp3082563
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