Journal article
An introduction to modeling interlocked molecule systems and application to a "molecular elevator"
Journal of computational and theoretical nanoscience, v 3(6), pp 865-873
01 Dec 2006
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
A survey is presented of the various theoretical/computational methods that have been applied to interlocked molecule systems, with references to representative examples. We then apply a multiple-sampling and statistical analysis procedure of modeling switchable interlocked molecule systems to an experimentally-realized pH-switchable multiple rotaxane system that consists of three linked shafts threading three fused rings. The calculations successfully recover the experimentally observed co-conformational preference as a function of the degree of protonation. The results provide an explanation for the observation that the switching of the fused rings along the trio of shafts occurs by sequential (as opposed to concerted) ring movement. A proposed modification of the system to increase the amplitude of ring shuttling is advanced and supported by electronic structure calculations.
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Details
- Title
- An introduction to modeling interlocked molecule systems and application to a "molecular elevator"
- Creators
- Karl SohlbergKi-Ho Lee
- Publication Details
- Journal of computational and theoretical nanoscience, v 3(6), pp 865-873
- Publisher
- Amer Scientific Publishers
- Number of pages
- 9
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000242873800002
- Scopus ID
- 2-s2.0-33751252406
- Other Identifier
- 991019168373004721
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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