Cage-like organic molecules don't always follow the rules, so researchers are using supercomputing calculation to follow the paths these compounds take in complex reactions.

by Trish Barker

If you had a chemistry set when you were a child, it probably came with glass beakers, Erlenmeyer flasks, maybe a Bunsen burner, and a variety of colorful liquids and powders. Through trial and error, you discovered which combinations of chemicals would produce interesting reactions (explosions! stink bombs!) and which of your potions just sat there.

Your chemistry set probably didn't come with a supercomputer. But chemists today rely on computation as well as experimentation. In fact, crunching the numbers can save researchers time by determining how a reaction occurs and what product it will produce.

One area in which computation is a particular boon to chemists is the investigation of organic cage compounds. These cage-like structures are formed by combinations of ring-shaped molecules. Perhaps the most famed cage molecule is the so-called "buckyball," buckminsterfullerene, a 60-atom carbon molecule that is named for its striking resemblance to the geodesic dome invented by architect Buckminster Fuller.

Hendrik G. Kruger of the University of Natal, South Africa and T. David Power, now at the University of Texas Medical Branch, met at the University of North Texas and joined forces on a variety of cage compound projects. Kruger and Power are co-principal investigators for several cage compound studies that use NCSA computational resources.

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Access Online | Posted 2-10-2004

A transition state formed when an alcohol reacts with 1-methoxy-1,3-cyclohexadiene. The white globes are hydrogen atoms, grey represents carbon, red indicates oxygen, and blue is nitrogen.