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.
A Haigh-Mallion-based approach for the evaluation of the intensity factors of aromatic rings
ZONTA, CRISTIANO;
2006
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.
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