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- W2047507914 abstract "Abstract 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." @default.
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- W2047507914 date "1994-03-01" @default.
- W2047507914 modified "2023-09-29" @default.
- W2047507914 title "Estimation of ionization constants of azo dyes and related aromatic amines: Environmental implication" @default.
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- W2047507914 doi "https://doi.org/10.1002/poc.610070304" @default.
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