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Electrophilicity; Hammett constant; NICS (1); reactivity; QSAR

Inter-relationships between the electrophilicity index (Ω), Hammett constant (ó_p@#@) and nucleusindependent chemical shift (NICS (1) — NICS value one ångstrom above the ring centre) have been investigated for a series of meta- and para-substituted benzoic acids. Good linear relationships between Hammett constant vs electrophilicity and Hammett constant vs NICS (1) values have been observed. However, the variation of NICS (1) against CO shows only a low correlation coefficient.

M Elango¹ R Parthasarathi¹ G Karthik Narayanan² A Md Sabeelullah² U Sarkar³ N S Venkatasubramaniyan² V Subramanian¹ P K Chattaraj³

1. Chemical Laboratory, Central Leather Research Institute, Adyar, Chennai - 600 020, India
2. Department of Physics, Ramakrishna Mission Vivekananda College, Mylapore, Chennai - 600 004, India
3. Department of Chemistry, Indian Institute of Technology, Kharagpur - 721 302, India

Published

January 2005

Manuscript received

21 September 2004

Manuscript revised

30 December 2004