Determination of pK a values for ( E )‐2‐hydroxy‐5‐(aryldiazenyl) benzaldehydes in dimethyl sulfoxide: Cyclic voltammetry and density functional theory calculations

Autor:	Taher Alizadeh, Afsaneh Zonouzi, Forouzan Zonouzi, Alireza Shayesteh, Hamid Dezhampanah, Bahram Ghalami-Choobar
Rok vydání:	2019
Předmět:	chemistry.chemical_compound Chemistry Dimethyl sulfoxide Computational chemistry A value Density functional theory General Chemistry Cyclic voltammetry Solvent effects
Zdroj:	Journal of the Chinese Chemical Society. 67:41-45
ISSN:	2192-6549 0009-4536
DOI:	10.1002/jccs.201800472
Popis:	pKa values for some azo dyes were determined by cyclic voltammetry in DMSO. The ORCA 3.0.3 program was used to for theoretical calculations, and the conductor‐like screening model (COSMO) was used to apply the solvent effect. pKa values were estimated using BP86, TPSS, B3LYP, PBE0, TPSSh, and PW6B95 density functionals in def2‐TZVP basis sets. The results were compared to evaluate the best functional.
Databáze:	OpenAIRE
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