Journal article
Origin of the Redox-Induced Conductance Transition in a Thin Film of Switchable Rotaxanes
Journal of computational and theoretical nanoscience, v 8(9), pp 1895-1899
01 Sep 2011
Abstract
We report a computational analysis of a switchable [2]rotaxane, thin films of which have previously been reported to exhibit dramatically different charge mobility, depending on which of the two stable co-conformations the complexes are in. We first determine the binding preferences for the cyclophane ring (CBPQT(4+)) at each of the two binding sites on the shaft (tetrathiafulvene-TTF or naphthalene-naph). We then determine the reorganization energies upon oxidation associated with each co-conformation. The results are interpreted based on an implementation of Marcus theory, popularized by Deng and Goddard, which has high dependence on reorganization energy. The findings explain published experiments, which found dramatically higher charge mobility when the cyclophane ring of the rotaxane is bound to the naph site than when it is bound to the TTF site.
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Details
- Title
- Origin of the Redox-Induced Conductance Transition in a Thin Film of Switchable Rotaxanes
- Creators
- Matthew Rossi - Drexel UniversityKarl Sohlberg - Drexel University
- Publication Details
- Journal of computational and theoretical nanoscience, v 8(9), pp 1895-1899
- Publisher
- Amer Scientific Publishers
- Number of pages
- 5
- Grant note
- CHE0449595 / National Science Foundation; National Science Foundation (NSF)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Biochemistry and Molecular Biology; Chemistry
- Web of Science ID
- WOS:000298514100038
- Scopus ID
- 2-s2.0-84856928168
- Other Identifier
- 991019168614504721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Chemistry, Multidisciplinary
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
- Physics, Applied
- Physics, Condensed Matter