For basic reactions, good experimental data is available, but experimental complications have made it very difficult to characterize fully more complex reactions. Now, Gronert and colleagues have begun to investigate the partitioning between three pathways of alkoxy radical degradation. Less experimental data exist for these reactions, so Gronert's computational models should provide new insight into how the three decomposition pathways compete. If we can predict the compounds resulting from these alkane reactions, we'll have a better understanding of how alkane emissions affect the quality of urban atmospheres. This is the transition state of the reaction of isobutane with a hydroxyl radical.
Carbon atoms are in green, oxygen in red, and hydrogen in white.
Visualized by SDSC chemist Jerry Greenberg. At the surface, the glitter of gold and Einstein's theory of relativity do not appear to have much in common, but knowing how the two are connected is only a small step toward understanding how relativity affects the chemistry of heavy metal clusters. By incorporating relativistic effects into chemistry calculations, Krishnan Balasubramanian, a theoretical quantum chemist at Arizona State University, hopes to understand better chemical reactions starting with the atoms themselves. The special theory of relativity directly affects chemistry, though it has taken more than eight decades to make the connection. With gold, the orbitals of electrons near the nucleus contract as those electrons gain mass.