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Updated: Jun 14, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Identification of benzenoid and quinonoid structures by through-space NMR shieldings (TSNMRS)
Erich Kleinpeter1, Andreas Koch
1Universität Potsdam, Institut für Chemie, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam (Golm), Germany. ekleinp@uni-potsdam.de
Abstract:
The spatial magnetic properties (through-space NMR shieldings (TSNMRS)) of benzenoid and quinonoid structures (hydroquinone/p-benzoquinone, p-phenylendiamine/p-phenylendiimine, pentacene, and N-containing heteropentacenes) have been calculated by the GIAO perturbation method employing the nucleus-independent chemical shift (NICS) concept of Paul von Rague Schleyer and visualized as isochemical shielding surfaces (ICSS) of various size and direction. The TSNMRS values, thus obtained, can be successfully employed to quantify and visualize the (anti)aromaticity of the compounds studied and to identify readily the existence of benzenoid and quinonoid structures, respectively. As an alternative, computed (as compared with experimental) (1)H chemical shifts can be employed.
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