Grid-based dynamic electronic publication: A case study using combined experiment and simulation studies of crown ethers at the air/water interface.
Esther R Rousay, Hongchen Fu, Jamie M Robinson, Jeremy G Frey, Jonathan W Essex
School of Chemistry, University of Southampton,
Highfield, Southampton, SO17 1BJ, UK

Abstract The Publication@Source Paradigm and Challenges Body Molecular Dynamics Simulations Comparisons and Conclusions Acknowledgements Appendix:The TriScapeRDF browser References Glossary Search
Case Study Crown ether molecules at the water/air interface Introduction Benzo-15-Crown-5 UV Spectrum of Benzo-15-Crown-5 Surface Tension Measurements Second Harmonic Generation SHG Isotherm SHG Isotherm .2 Polarisation Dependence Polarisation Dependance Analysis The molecular hyperpolarisability and molecular orientation The molecular hyperpolarisability and molecular orientation .2 Analysis

Benzo-15-Crown-5

The crown ether was bought from Fluka (≥99% purity) treated through a silica column in ethyl acetate (HPLC grade) and then re-crystallised. A crystal structure was obtained which matched the entry in the Cambridge Crystallography Database (CCDC), and is shown in figure 2, together with the link to the structural data and raw x-ray data held in the ecrystals archive (http://ecrystals.chem.soton.ac.uk and for more details of the principles of the e-Bank project http://www.ukoln.ac.uk/projects/ebank-uk/). In the crystal the angle between the plane of the benzene ring and the crown ether plane is about 21 degrees but the simulations (see section 3) show that the molecule is more flexible in solution and two probable conformations are observed (with angles of ca. 10 and 85 degrees respectively).


Figure 2: The crystal structure of benzo-15-crown-5, the figure and the link below provide access to the crystal structure data and the raw crystallographic data from which the structure was derived. The upper figure shows the crown ether molecule and in the online versions can be re-rendered and rotated (using JMOL), the lower figure shows the packing with in the crystal


http://ecrystals.chem.soton.ac.uk/145/


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