Full Paper

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

  1. Cristiano Zonta,
  2. Ottorino De Lucchi

Article first published online: 10 NOV 2005

DOI: 10.1002/ejoc.200500564

Issue

European Journal of Organic Chemistry

European Journal of Organic Chemistry

Volume 2006, Issue 2, pages 449–452, January 2006

Additional Information

How to Cite

Zonta, C. and De Lucchi, O. (2006), A Haigh–Mallion-Based Approach for the Evaluation of the Intensity Factors of Aromatic Rings. Eur. J. Org. Chem., 2006: 449–452. doi: 10.1002/ejoc.200500564

Author Information

  1. Dipartimento di Chimica, Università Ca’ Foscari di Venezia, Dorsoduro 2137, 30123 Venezia, Italy

Publication History

  1. Issue published online: 2 JAN 2006
  2. Article first published online: 10 NOV 2005
  3. Manuscript Received: 26 JUL 2005

SEARCH

SEARCH BY CITATION

ARTICLE TOOLS

View Full Article (HTML) Get PDF (113K)

Keywords:

  • Ab initio calculations;
  • Aromaticity;
  • Magnetic properties;
  • NMR spectroscopy

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)

View Full Article (HTML) Get PDF (113K)