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Estimation of ionization constants of azo dyes and related aromatic amines: Environmental implication
Author(s) -
Hilal S. H.,
Carreira L. A.,
Baughman G. L.,
Karickhoff S. W.,
Melton C. M.
Publication year - 1994
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610070304
Subject(s) - chemistry , molecule , protonation , computational chemistry , ionization , reactivity (psychology) , ionization energy , range (aeronautics) , chemical structure , chemical physics , organic chemistry , ion , medicine , materials science , alternative medicine , pathology , composite material
Ionization constants for 214 dye molecules were calculated from molecular structures using the chemical reactivity models developed in SPARC (SPARC Performs Automated Reasoning in Chemistry). These models used fundamental chemical structure theory to predict chemical reactivities for a wide range of organic molecules from molecular structure. The energy differences between the protonated state and the unprotonated state for a molecule of interest are factored into mechanistic components including the electrostatic and resonance contributions and any additional contributions to these energy differences. The RMS deviation was found to be less than 0·62 p K a units, which is similar to the experimental error.