Asymmetric epoxidation: a twinned laboratory and molecular modelling experiment

2014-06-26T09:53:17Z (GMT) by Henry S. Rzepa Mii Hii Edward H. Smith
<p>The coupling of a student experiment involving the preparation and use of a catalyst for the asymmetric epoxidation of an alkene with computational simulations of various properties of the resulting epoxide is set out in the form of a software toolbox from which students select appropriate components. At the core of these are the computational spectroscopic tools, whereby a measured spectrum can be interpreted in some detail using theoretical simulations. These include a range of modern chiroptical methods to accompany the increased use of such techniques in modern teaching laboratories. Computational experiments are captured in a Wiki-based electronic laboratory notebook, which features data-stamping, authenticated entries and inclusion of semantically intact data <em>via</em> interactive models rendered within the Wiki using JSmol and its referencing <em>via</em> a digital-object-identifier (DOI) to a digital data repository.</p> <p> </p>