Dissected nucleus-independent chemical shift analysis of pi-aromaticity and antiaromaticity.
[structure: see text] Analysis of the basic pi-aromatic (benzene) and antiaromatic (cyclobutadiene) systems by dissected nucleus-independent chemical shifts (NICS) shows the contrasting diatropic and paratropic effects, but also reveals subtleties and unexpected details.
von Ragué Schleyer
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Department of Chemistry, Computational Chemistry Annex, University of Georgia, Athens, GA 30602, USA. schleyer@chem.uga.edu
Manoharan
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Wang
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Kiran
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Jiao
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Puchta
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van Eikema Hommes
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NJ