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March 8, 2020 01:34 pm

Scientists Finally Reveal The Electronic Structure of Benzene -- in 126 Dimensions

"Well, those crazy chemistry cats have done it," writes Science Alert:Nearly 200 years after the molecule was discovered by Michael Faraday, researchers have finally revealed the complex electronic structure of benzene. This not only settles a debate that has been raging since the 1930s, this step has important implications for the future development of opto-electronic materials, many of which are built on benzenes. The atomic structure of benzene is pretty well understood. It's a ring consisting of six carbon atoms, and six hydrogen atoms, one attached to each of the carbon atoms. Where it gets extremely tricky is when we consider the molecule's 42 electrons. "The mathematical function that describes benzene's electrons is 126-dimensional," chemist Timothy Schmidt of the ARC Centre of Excellence in Exciton Science and UNSW Sydney in Australia told ScienceAlert. "That means it is a function of 126 coordinates, three for each of the 42 electrons. The electrons are not independent, so we cannot break this down into 42 independent three-dimensional functions.The answer computed by a machine is not easy to interpret by a human, and we had to invent a way to get at the answer...." "The electrons with what's known as up-spin double-bonded, where those with down-spin single-bonded, and vice versa," Schmidt said in statement. "That isn't how chemists think about benzene." The effect of this is that the electrons avoid each other when it is advantageous to do so, reducing the energy of the molecule, and making it more stable.

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