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https://hdl.handle.net/2440/75792
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dc.contributor.author | Yu, J. | - |
dc.contributor.author | Huang, D. | - |
dc.contributor.author | Shapter, J. | - |
dc.contributor.author | Abell, A. | - |
dc.date.issued | 2012 | - |
dc.identifier.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 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.issn | 1932-7455 | - |
dc.identifier.uri | http://hdl.handle.net/2440/75792 | - |
dc.description.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. | - |
dc.description.statementofresponsibility | Jingxian Yu, David M. Huang, Joe G. Shapter, and Andrew D. Abell | - |
dc.language.iso | en | - |
dc.publisher | American Chemical Society | - |
dc.rights | © 2012 American Chemical Society | - |
dc.source.uri | http://dx.doi.org/10.1021/jp3082563 | - |
dc.title | Electrochemical and computational studies on intramolecular dissociative electron transfer in β‐peptides | - |
dc.title.alternative | Electrochemical and computational studies on intramolecular dissociative electron transfer in beta-peptides | - |
dc.type | Journal article | - |
dc.identifier.doi | 10.1021/jp3082563 | - |
dc.relation.grant | http://purl.org/au-research/grants/arc/DP0985176 | - |
dc.relation.grant | http://purl.org/au-research/grants/arc/DP0985176 | - |
pubs.publication-status | Published | - |
dc.identifier.orcid | Yu, J. [0000-0002-6489-5988] | - |
dc.identifier.orcid | Huang, D. [0000-0003-2048-4500] | - |
dc.identifier.orcid | Abell, A. [0000-0002-0604-2629] | - |
Appears in Collections: | Aurora harvest 7 IPAS publications |
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