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A Haigh–Mallion-Based Approach for the Evaluation of the Intensity Factors of Aromatic Rings

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Abstract

A novel method for the determination of intensity factors of benzenoid systems based on the Haigh–Mallion (HM) theory has been developed. In this paper, the magnetic anisotropy generated by the ring-current effect in polycondensed arenes has been quantitatively calculated as nuclear independent chemical shieldings (NICSs) in a three-dimensional grid of points using the B3LYP/6-31G(d) method implemented in the Gaussian 98 program. The fitting of the calculated values to the HM model gives intensity factors for each ring. A comparison of the obtained values with Schleyer’s NICS0 is given. The obtained intensity factors may find application in software using 1H NMR chemical shifts for structure determination.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)

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