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Chemistry by computer.

Organic chemists keep looking for new ways to achieve reactions. Sometimes they find novel approaches by accident, but two German chemists have found several by computer. Rainer Herges and Christoph Hoock of the Erlangen-Nurnberg University in Germany wanted to find a new way to make a diene--a carbon compound containing two double bonds--by rearranging the bonds in a ringed molecule. To make sure they would not overlook any possibilities, they used a computer program to generate and screen all potential pathways.

First the computer found and evaluated the 44 reactions involving four to six atoms, but the five options it identified had been tried before, Herges and Hoock report in the Feb. 7 SCIENCE. So they had the computer check through the 72 possibilities involving seven atoms and eight electrons.

The computer turned up 26 options, which the scientists narrowed to three reactions they could try in the lab, two of them new to chemistry. With one, they found they could use simple starting materials and get high yields, suggesting that "our fragmentation reaction is probably superior to alternative methods," they say. Herges and Hoock think this reaction may prove usefor for creating important but hard-to-make dienes, such as those involved in steroid synthesis.
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Title Annotation:making carbon compounds
Publication:Science News
Date:Feb 22, 1992
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