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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/117/01/0061-0065

    • Keywords

       

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

    • Abstract

       

      Inter-relationships between the electrophilicity index (Ω), Hammett constant (óp@#@) 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.

    • Author Affiliations

       

      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

    • Dates

       
      Published
      January 2005
      Manuscript received
      21 September 2004
      Manuscript revised
      30 December 2004

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