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Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift
M Elango R Parthasarathi G Karthik Narayanan A Md Sabeelullah U Sarkar N S Venkatasubramaniyan V Subramanian P K Chattaraj
Volume 117 Issue 1 January 2005 pp 61-65
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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.
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Author Affiliations
M Elango1 R Parthasarathi1 G Karthik Narayanan2 A Md Sabeelullah2 U Sarkar3 N S Venkatasubramaniyan2 V Subramanian1 P K Chattaraj3
- Chemical Laboratory, Central Leather Research Institute, Adyar, Chennai - 600 020, India
- Department of Physics, Ramakrishna Mission Vivekananda College, Mylapore, Chennai - 600 004, India
- Department of Chemistry, Indian Institute of Technology, Kharagpur - 721 302, India
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Dates
- Published
- January 2005
- Manuscript received
- 21 September 2004
- Manuscript revised
- 30 December 2004
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