A New Approach to Find Out the Correlation Between Nucleophilicity Index (N) and Hammett Constant
Poonam Yadav1, Hiteshi Tandon1*, Babita Malik1 and Tanmoy Chakraborty2
1Department of Chemistry, Manipal University Jaipur, Jaipur, Rajasthan, India
2Department of Chemistry and Biochemistry, School of Basic Sciences and Research
Sharda University, Greater Noida 201310, Uttar Pradesh, India
*Corresponding Author: Tanmoy Chakraborty, Department of Chemistry and Biochemistry, School of Basic Sciences and Research Sharda University, Greater Noida 201310, Uttar Pradesh, India.
Received:
June 02, 2022; Published: June 22, 2022
Abstract
Nucleophilicity index (N) is a Conceptual Density Functional Theory-based reactivity descriptor which is used to define variety of physicochemical behaviours. Nucleophilicity index (N) is a measure of the electron donating power of an atom, molecule or ion and it is the inverse of electrophilicity index (ω) which is the electron attracting power of the species. In the present work we made an attempt to find out a correlation between Nucleophilicity index (N) and Hammett constant σp for 32CA reactions of a series of aromatic azides and alkynes, for this purpose we used a theoretical model to describe the Hammett substituent constants σp in terms of the nucleophilicity index (N). We have selected the B3LYP/6-31G(d) level of theory in most of the scales of the reactivity indices. We found a good linear correlation between them. The nucleophilic activation/deactivation is explained by theoretical scale of reactivity very nicely.
Keywords: Electrophilicity Index; Nucleophilicity Index; Hammett Constant
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