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

Introduction

Crown ethers can bind cations strongly and selectively and this ability makes these compounds extremely important in practical chemistry: they can facilitate the transfer of ions through biological or artificial membranes, through interfaces between immiscible electrolytes17, providing selective extraction18 and enable phase transfer catalysis. A number of modified crown ethers with hydrophobic tails have been studied at the water-air interface, especially with regards to their ability to form complexes at an interface. However we are interested in crown ethers that can exchange between the surface and the bulk phase. In this study the behaviour of uncomplexed benzo-15-crown-5 at the water-air interface was investigated by means of surface tension measurements, second harmonic generation (SHG), and molecular dynamics (MD) simulatio

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