The specific interaction and reaction mechanism between aromatic diazonium salts and nucleophi-lic reagents have not been fully clarified yet. Within the framework of density functional theory,we calculated the binding sites and reaction coordinates of six different nucleophiles with diazobenzene. Chemical hardness of the attacking atom is the main descriptor for describing the binding site. Moreover,a quantitative descriptor is proposed to predict the activation energy barrier in terms of local ionization energy and charge distribution . These results are useful to gain insight for understanding the reaction mechanism of reactions involving aroma-tic diazonium salts and to explore better reaction conditions.
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