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
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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.
M Elango1 R Parthasarathi1 G Karthik Narayanan2 A Md Sabeelullah2 U Sarkar3 N S Venkatasubramaniyan2 V Subramanian1 P K Chattaraj3
Volume 135, 2023
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