Quantum-Chemical Parameters for Studying the Structure – Ionization-Constant Relationship of N-Substituted Mono(Di)Halo(H)Anthranilic Acids and Their Amides and Hydrazides

详细

Ionization constants (pK_a and pK_b) of N-substituted mono(di)halo(H)anthranilic acids and their amides and hydrazides were studied as functions of their quantum-chemical parameters. The predicted pK_a and pK_b values calculated for 10 new compounds of this series were confirmed experimentally. An analysis of the ionization constants predicted using the proposed equations showed them to be advantageous over other computer programs.