ESTIMATION OF IONIZATION-CONSTANTS OF AZO DYES AND RELATED AROMATIC-AMINES - ENVIRONMENTAL IMPLICATION

被引:20
作者
HILAL, S
CARREIRA, LA
BAUGHMAN, GL
KARICKHOFF, SW
MELTON, CM
机构
[1] UNIV GEORGIA,DEPT CHEM,ATHENS,GA 30602
[2] US EPA,ENVIRONM RES LAB,ATHENS,GA 30613
[3] UNIV GEORGIA,ARTIFICIAL INTELLIGENCE GRP,ATHENS,GA 30602
关键词
D O I
10.1002/poc.610070304
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
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 pK. units, which is similar to the experimental error.
引用
收藏
页码:122 / 141
页数:20
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