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Renana Gershoni-Poranne shows a new way to depict aromaticity for non-experts

13.06.2022 18:31

Aromaticity is a fundamental concept in chemistry, underpinning the properties and reactivity of many organic compounds and materials. Polycyclic aromatic compounds are the molecular basis of organic electronics, making up the organic component in devices such as organic light-emitting diodes, field effect transistors, and photovoltaics. The ability to easily and accurately discern aromatic behavior is key to leveraging it as a design element, yet most aromaticity metrics struggle to combine accurate quantitative evaluation, intuitive interpretability, and user-friendliness.

The new method, called NICS2BC, uses simple and inexpensive nucleus independent chemical shift (NICS) calculations to generate information-rich and easily-interpreted bond-current graphs. The graphs serve as accessible images from which non-experts can discern an aromatic molecule’s behaviour or reactivity.

Read the paper in PPCP

Read the news in Chemistry World