Australian scientists have resolved one of the elementary mysteries of chemistry—and the result could have implications for future designs of solar cells, organic light-emitting diodes and other next-generation technologies.
Ever since, the Thirties debate has intensified inside chemistry circles concerning the fundamental structure of benzene. It’s a debate that in recent times, has taken on added urgency because benzene, which contains six carbon atoms matched with six hydrogen atoms, is the smallest molecule that can be used in the production of optoelectronic materials, which are revolutionizing renewable vitality and telecommunications tech.
The controversy across the structure of the molecule arises because although it has few atomic parts, it exists in a state comprising not only four dimensions—like the day-to-day “big” world—but 126.
Measuring a system that complicated—and tiny—has till now proved unimaginable, which means that the correct behavior of benzene electrons couldn’t be observed. And that represented an issue because, without that data, the stability of the molecule in tech applications could never be wholly understood.
Now, however, scientists guided by Timothy Schmidt from the ARC Centre of Excellence in Exciton Science and UNSW Sydney have succeeded in unraveling the mystery—and the outcomes came as a surprise.
They are featured in the journal Nature Communications.
Professor Schmidt, with colleagues from UNSW and CSIRO’s Data61, utilized a complex algorithm-based methodology called dynamic Voronoi Metropolis sampling to benzene molecules so as to map their wavefunctions across all 126 dimensions.