Crystal clear for chemists

Chemistry undergraduates at Heriot-Watt University are to use research-level computer software to improve their understanding of molecular shape and bonding.

The CAChe quantum chemistry and molecular modelling software runs on five Apple Power Macintosh computers in the university's newly completed computer aided chemistry laboratory.

Second, third and final year undergraduates will use the software to perform computational "experiments" which complement conventional laboratory work. Postgraduates and postdocs will use the same computers and software for their research.

The software helps chemists to predict the shapes of molecules before they are synthesised, and to understand the actual molecular shapes observed by nuclear magnetic resonance and X-ray crystallography.

The laboratory, equipped at a total cost of Pounds 425,000, had already installed NMR equipment worth Pounds 250,000, a Pounds 133,000 X-ray crystallography suite, and a Pounds 35,000 undergraduate computer laboratory with 20 PCs and a file server.

Even the experimental work is dependent on computers. Molecular structures are calculated from X-ray data on a series of Pentium PCs running SHELXTL software.

The Engineering and Physical Sciences Research Council shared in the funding of the NMR equipment. The CAChe software was partly funded by the supplier, Oxford Molecular Group. However, most of the expense has been met from university funds.