Listen "Computational Chiroptical Spectroscopies: an important symbiotic instrument for synthetic chemists."
Episode Synopsis
Of the 61M known compounds, it is estimated only around 1M have been reported as scalemic, a term used to describe any non-racemic chiral compound. Of these, an unknown proportion have a clearly established absolute configuration for the dominant enantiomer. Absolute configurations can be established by anomalous dispersion X-ray crystallography (and it is estimated about 11,000 such determinations have been made) or chiroptical spectroscopies. This talk concentrates on the latter, and in particular illustrates how electronic circular dichroism, optical rotatory power, optical rotatory dispersion and vibrational circular dichroism, coupled with powerful modern quantum mechanical simulations, can be used to assign the absolute configurations of scalemic molecules. In effect, the QM "chiroptical instrument" is seen as an indespensible symbiotic component of a modern synthetic laboratory, and the skills needed to operate it properly should be part of the training of any aspiring synthetic chemist who may be making scalemic molecules.
More episodes of the podcast Henry Rzepa, talks and Presentations
Woodward and the Woodward-Hoffmann Rules
20/05/2013
Wither the book:
09/05/2013
Wikipedia and Molecular Sciences
14/04/2011
ZARZA We are Zarza, the prestigious firm behind major projects in information technology.