Relationship between local reactivity indices and the Hammett constant for isatoic anhydride and its derivatives

摘要

Local reactivity is obtained for isatoic anhydride (ISA) (2H 3,1-benzoxazin-2,4(1H)-dione) and 20 of its derivatives, using reactivity indices such as: local softness, condensed Fukui function, relative electrophilicity index, and relative nucleophilicity index. The local reactivity results for ISA show the best sites for a nucleophilic attack and for an electrophilic attack. A linear model is proposed from statistical methods to describe the substituent effect for the relationship between gas phase reactivity indices with respect to the Hammett constant values.