Imperial College London
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Dr Florian Glöcklhofer

Faculty of Natural Sciences, Department of Chemistry

Visiting Researcher
 
 
 
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Contact

 

f.glocklhofer Website

 
 
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Location

 

Molecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@unpublished{Plasser:2021:10.26434/chemrxiv.13580885,
author = {Plasser, F and Glöcklhofer, F},
doi = {10.26434/chemrxiv.13580885},
title = {Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity},
url = {http://dx.doi.org/10.26434/chemrxiv.13580885},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - UNPB
AB  - <jats:p>Aromaticity is a central concept in chemistry,pervading areas from biochemistry to materials science. Recently, chemists alsostarted to exploit intricate phenomena such as the interplay of local andglobal (anti)aromaticity or aromaticity in non-planar systems and threedimensions. These phenomena pose new challenges in terms of our fundamentalunderstanding and the practical visualisation of aromaticity. To overcome thesechallenges, a method for the visualisation of chemical shielding tensors (VIST)is developed here that allows for a 3D visualisation with quantitativeinformation about the local variations and anisotropy of the chemicalshielding. After exemplifying the method in different planar hydrocarbons, westudy two non-planar macrocycles to show the unique benefits of the VIST methodfor molecules with competing pi-conjugated systems and conclude with anorcorrole dimer showing clear evidence of through-space aromaticity. Webelieve that the VIST method will be a highly valuable addition to thecomputational toolbox.</jats:p>
AU  - Plasser,F
AU  - Glöcklhofer,F
DO  - 10.26434/chemrxiv.13580885
PY  - 2021///
TI  - Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity
UR  - http://dx.doi.org/10.26434/chemrxiv.13580885
ER  -
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