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Asymmetric epoxidation: a twinned laboratory and molecular modelling experiment

Title: Asymmetric epoxidation: a twinned laboratory and molecular modelling experiment
Author(s): Rzepa, HS
Hii, M
H. Smith, E
Item Type: Dataset
Abstract: 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 via interactive models rendered within the Wiki using JSmol and its referencing via a digital-object-identifier (DOI) to a digital data repository.
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 via interactive models rendered within the Wiki using JSmol and its referencing via a digital-object-identifier (DOI) to a digital data repository.
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 via interactive models rendered within the Wiki using JSmol and its referencing via a digital-object-identifier (DOI) to a digital data repository.  
Publication Date: 6-Apr-2014
URI: http://hdl.handle.net/10044/1/30258
DOI: http://dx.doi.org/10.6084/m9.figshare.988346
Keywords: jacobsen
Shi
Computational Chemistry
jacobsen
Shi
Computational Chemistry
Appears in Collections:Faculty of Natural Sciences - Research Data



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