Abstract
AbstractA 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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