Our article Visualisation of chemical shielding tensors (VIST) to elucidate aromaticity and antiaromaticity, previously a preprint on ChemRxiv, has been accepted for publication in the European Journal of Organic Chemistry.
The article reports an exciting new method for the visualisation of chemical shielding tensors in the context of molecular structures, showing the tensor components as blue (shielded, aromatic) or red (deshielded, antiaromatic) dumbbells. Each tensor component relates to ring currents in a plane perpendicular to it. VIST is a powerful but also flexible and lightweight computational tool.
As can be seen in the example above, VIST provides a quantitative aromaticity criterion in connection with an intuitive visual representation. We are convinced it is a much-needed extension to the toolbox of chemists studying (anti)aromaticity or considering it in their molecular design.
The work was led by our collaborator Dr. Felix Plasser. You can read more about the VIST method and the idea behind it in the blog post on his website. The method has been implemented in TheoDORE 2.4.
F. Plasser, F. Glöcklhofer, Visualisation of chemical shielding tensors (VIST) to elucidate aromaticity and antiaromaticity, Eur. J. Org. Chem. 2021, DOI:10.1002/ejoc.202100352. [Link, open access]