Quantum-chemical study on the relation between thermodynamic parameters in the iodination of benzene with N-I and O-I reagents and pK a values of the corresponding NH and oh acids

Autor:	V. K. Chaikovskii, A. A. Funk
Rok vydání:	2010
Předmět:	Quantum chemical chemistry.chemical_compound chemistry Computational chemistry Reagent Organic Chemistry Ab initio Halogenation Linear correlation Benzene Polarization (electrochemistry)
Zdroj:	Russian Journal of Organic Chemistry. 46:533-538
ISSN:	1608-3393 1070-4280
Popis:	Thermodynamic parameters of direct iodination of benzene with several iodinating agents were calculated using semiempirical (PM3), ab initio (3-21G**), and DFT (B3LYP/LanL2DZ) methods, as well as in terms of the polarization continuum model (PCM or Tomasi model). A close to linear correlation was found between the calculated thermodynamic parameters (ΔH ≠ , ΔG ≠ ) and pKT and experimental pKa values of acids whose anions are incorporated into iodine-containing intermediates.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::82cb04d916d3127d95f8c8fd67cf0830 https://doi.org/10.1134/s1070428010040147 Zobrazit plný text záznamu Plný text ve formátu PDF