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Updated: Jun 27, 2026

Preparation of a Corannulene-functionalized Hexahelicene by Copper(I)-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units
Published on: September 18, 2016
Ab initio calculation of through-space magnetic shielding of linear polycyclic aromatic hydrocarbons (acenes): extent
Ned H Martin1, Brian W Caldwell, Katie P Carlson
1Department of Chemistry and Biochemistry, University of North Carolina Wilmington, 601 S. College Road, Wilmington, NC 28403-5932, United States. martinn@uncw.edu
Abstract:
GIAO-HF within Gaussian 03 was employed to compute the NMR isotropic shielding values of a diatomic hydrogen probe above a series of acenes (linear polycyclic aromatic hydrocarbons). Subtraction of the isotropic shielding of diatomic hydrogen by itself allowed the determination of computed through-space proton NMR shielding increment surfaces for these systems. Shielding was observed above the center of each aromatic ring, but the magnitude of calculated shielding above each ring center depends on the number of fused benzenoid rings. The computed shielding increments above each ring center were correlated to other measures of extent of aromaticity, including geometric, energetic, and magnetic measurements.
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