Estimation of ionization constants of azo dyes and related aromatic amines: Environmental implication

Autor:	C. M. Melton, G. L. Baughman, Lionel A. Carreira, Samuel W. Karickhoff, S. H. Hilal
Rok vydání:	1994
Předmět:	Range (particle radiation) Computational chemistry Chemistry Ionization Chemical structure Organic Chemistry Molecule Organic chemistry Protonation Physics::Chemical Physics Physical and Theoretical Chemistry Resonance (chemistry) Organic molecules
Zdroj:	Journal of Physical Organic Chemistry. 7:122-141
ISSN:	1099-1395 0894-3230
Popis:	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 pKa units, which is similar to the experimental error.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c50de69f0e253a2fcad74d076af63893 https://doi.org/10.1002/poc.610070304 Zobrazit plný text záznamu Plný text