Please use this identifier to cite or link to this item: http://hdl.handle.net/2440/92376
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Type: Journal article
Title: The correlation of electrochemical measurements and molecular junction conductance simulations in β-strand peptides
Other Titles: The correlation of electrochemical measurements and molecular junction conductance simulations in beta-strand peptides
Author: Horsley, J.
Yu, J.
Abell, A.
Citation: Chemistry, 2015; 21(15):5926-5933
Publisher: Wiley-VCH Verlag
Issue Date: 2015
ISSN: 0861-9255
1521-3765
Statement of
Responsibility: 
John R. Horsley, Jingxian Yu and Andrew D. Abell
Abstract: Understanding the electronic properties of single peptides is not only of fundamental importance, but it is also paramount to the realization of peptide-based molecular electronic components. Electrochemical and theoretical studies are reported on two β-strand-based peptides, one with its backbone constrained with a triazole-containing tether introduced by Huisgen cycloaddition (peptide 1) and the other a direct linear analogue (peptide 2). Density functional theory (DFT) and non-equilibrium Green's function were used to investigate conductance in molecular junctions containing peptides 3 and 4 (analogues of 1 and 2). Although the peptides share a common β-strand conformation, they display vastly different electronic transport properties due to the presence (or absence) of the side-bridge constraint and the associated effect on backbone rigidity. These studies reveal that the electron transfer rate constants of 1 and 2, and the conductance calculated for 3 and 4, differ by approximately one order of magnitude, thus providing two distinctly different conductance states and what is essentially a molecular switch. A definitive correlation of electrochemical measurements and molecular junction conductance simulations is demonstrated using two different charge transfer techniques. This study furthers our understanding of the electronic properties of peptides at the molecular level, which provides an opportunity to fine-tune their molecular orbital energies through suitable structural manipulation.
Keywords: cycloaddition; density functional calculations; electrochemistry; electron transfer; peptides
Description: Article first published online: 20 FEB 2015
Rights: © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
RMID: 0030023184
DOI: 10.1002/chem.201406451
Appears in Collections:IPAS publications

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