ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
2 files

Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity

preprint
revised on 30.01.2021, 17:40 and posted on 01.02.2021, 09:54 by Felix Plasser, Florian Glöcklhofer
Aromaticity is a central concept in chemistry, pervading areas from biochemistry to materials science. Recently, chemists also started to exploit intricate phenomena such as the interplay of local and global (anti)aromaticity or aromaticity in non-planar systems and three dimensions. These phenomena pose new challenges in terms of our fundamental understanding and the practical visualisation of aromaticity. To overcome these challenges, a method for the visualisation of chemical shielding tensors (VIST) is developed here that allows for a 3D visualisation with quantitative information about the local variations and anisotropy of the chemical shielding. After exemplifying the method in different planar hydrocarbons, we study two non-planar macrocycles to show the unique benefits of the VIST method for molecules with competing pi-conjugated systems and conclude with a norcorrole dimer showing clear evidence of through-space aromaticity. We believe that the VIST method will be a highly valuable addition to the computational toolbox.

Funding

EPSRC: EP/V048686/1

Austrian Science Fund (FWF): J 4463

History

Email Address of Submitting Author

f.plasser@lboro.ac.uk

Institution

Loughborough University

Country

United Kingdom

ORCID For Submitting Author

0000-0003-0751-148X

Declaration of Conflict of Interest

No conflicts to declare.

Version Notes

Preprint, submitted for publication.

Exports

ChemRxiv

Exports