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A Haigh–Mallion‐Based Approach for the Evaluation of the Intensity Factors of Aromatic Rings
Author(s) -
Zonta Cristiano,
De Lucchi Ottorino
Publication year - 2006
Publication title -
european journal of organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 1434-193X
DOI - 10.1002/ejoc.200500564
Subject(s) - chemistry , intensity (physics) , ring (chemistry) , gaussian , anisotropy , chemical shift , aromaticity , computational chemistry , analytical chemistry (journal) , organic chemistry , physics , molecule , optics
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 NICS 0 is given. The obtained intensity factors may find application in software using 1 H NMR chemical shifts for structure determination.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)