A Useful Method for the Prediction of Molecular Electrophilicity and Nucleophilicity

Year 2016, , 89 - 102, 12.04.2016

Savaş Kaya , Cemal Kaya İlkay Uğurlu Nazmul Islam

https://doi.org/10.18596/jotcsa.04933

Abstract

In the present study, a new theoretical model for the calculation of molecular electrophilicity and molecular nucleophilicity based on group electronegativity and molecular hardness equations derived by us in recent years is presented. Furthermore, a validity test of the present model is performed with 33 molecules by comparing the computed electrophilicity and nucleophilicity data with the electrophilicity and nucleophilicity data computed using some well-known theoretical methods and their experimental counterparts. The comparative study reveals excellent correlation between theory and experiment. Thus the new theoretical model presented in this work for the calculation of molecular reactivity indices like electrophilicity and nucleophilicity is logical and reliable. 

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