2001•Organic LettersRequires access

Dissected Nucleus-Independent Chemical Shift Analysis of π-Aromaticity and Antiaromaticity

Paul von Ragué Schleyer, Mariappan Manoharan, Zhixiang Wang, Boggavarapu Kiran, Haijun Jiao, Ralph Puchta, Nicolaas J. R. van Eikema Hommes

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Abstract

Analysis of the basic π-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.

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Key concepts: Antiaromaticity, Cyclobutadiene, Aromaticity, Chemistry, Nucleus, Chemical shift, Benzene, Pi