Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift

Journal of Chemical Sciences

M Elango²  V Subramanian1²  P K Chattaraj3³  R Parthasarathi²  U Sarkar³  A Md Sabeelullah¹  G Karthik Narayanan¹  N S Venkatasubramaniyan¹ 

[1] Department of Physics, Ramakrishna Mission Vivekananda College, Mylapore, Chennai 600 004, India$$;Chemical Laboratory, Central Leather Research Institute, Adyar, Chennai 600 020, India$$;Department of Chemistry, Indian Institute of Technology, Kharagpur 721 302, India$$

关键词: Electrophilicity;    Hammett constant;    NICS (1);    reactivity;    QSAR.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Inter-relationships between the electrophilicity index (𝜔), Hammett constant (ó𝑝) and nucleusindependent chemical shift (NICS (1) - NICS value one å ngstrom 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 𝜔 shows only a low correlation coefficient.

【 授权许可】

Unknown