Journal article
Origin of co-conformational selectivity in a [3]rotaxane
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, v 110(42), pp 11862-11869
26 Oct 2006
PMID: 17048818
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Co-conformational selectivity and structure-energy relationships in a [3]rotaxane are investigated with a recently developed multiple-sampling and statistical analysis procedure for modeling interlocked molecules and mechanical molecular devices. The results presented confirm the experimentally observed co-conformational selectivity. The theoretical calculations reveal that ring-ring interactions are very small and ring-shaft inter-component interactions decide the co-conformational preference. In particular, it is found that stronger ring binding at the central binding station on the shaft than at either of the two terminal binding stations gives rise to the observed co-conformational preference. Analysis of radius of gyration data shows that co-conformational isomerism is not strongly correlated to coiling of the shaft.
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Details
- Title
- Origin of co-conformational selectivity in a [3]rotaxane
- Creators
- Xiange Zheng - Department of Chemistry, Drexel University, 3201 Chestnut Street, Philadelphia, Pennsylvania 19104, USAKarl Sohlberg
- Publication Details
- The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, v 110(42), pp 11862-11869
- Publisher
- American Chemical Society; Washington, DC
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000241381700010
- Scopus ID
- 2-s2.0-33751257484
- Other Identifier
- 991014878237904721
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InCites Highlights
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- Web of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical