Zobrazeno 1 - 6
of 6
pro vyhledávání: '"and Alexandra T. Lithoxoidou"'
Publikováno v:
The Journal of Physical Chemistry A. 110:11151-11159
The paper describes a DFT/B3LYP study, in the liquid phase, [using the PCM continuum model] on the O-H bond dissociation enthalpy (BDE) and ionization energy (IE) parameter values of the 2-monosubstituted phenols (2-X-ArOH), related to the H-atom tra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a48ce7ccbea6d305a740bc2b530b9358
https://doi.org/10.1021/jp061718p
https://doi.org/10.1021/jp061718p
Autor:
Evangelos G. Bakalbassis, Alexandra T. Lithoxoidou, Anastasios P. Vafiadis, Konstantina Skorda, John C. Plakatouras, Theocharis C. Stamatatos, Catherine P. Raptopoulou, Jerzy Mroziński, Spyros P. Perlepes, Aris Terzis
Publikováno v:
Inorganica Chimica Acta. 358:565-582
A systematic investigation of the CuCl2/Mebta (Mebta = 1-methylbenzotriazole) reaction system is described, involving the determination of the influence of the CuII:Mebta ratio, the nature of solvent and the presence of counterions on the identity of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fefbbeae072e24a548e0084a11774eea
https://doi.org/10.1016/j.ica.2004.09.042
https://doi.org/10.1016/j.ica.2004.09.042
Publikováno v:
The Journal of Physical Chemistry A. 109:366-377
A PCM continuum model, at the DFT/B3LYP level, is used to study the solvent and substituent effects on the conformers, intramolecular hydrogen bond (HB) enthalpies, (Delta H(intra)s), and O-H bond dissociation enthalpies, (BDEs), in 2-substituted phe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd9dde0da9b2cd180f185c92b13a658f
https://doi.org/10.1021/jp0462658
https://doi.org/10.1021/jp0462658
Publikováno v:
Journal of the American Oil Chemists' Society. 81:799-802
The trend in antioxidant activity of four cinnamic acid antioxidants, derived on the basis of their liquid-phase phenolic O H bond dissociation enthalpies, is determined theoretically, with the aid of the polarizable continuum model at the density fu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eedaa808c85d9f297c971ff4cd289f69
https://doi.org/10.1007/s11746-004-0981-9
https://doi.org/10.1007/s11746-004-0981-9
Publikováno v:
The Journal of Physical Chemistry A. 107:8594-8606
DFT/B3LYP is used to calculate the gas-phase absolute and relative phenolic O−H bond dissociation enthalpies (BDEs) in hydroxy/methoxy ortho substituted phenols. The PCM and SCIPCM continuum models...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fdf3f0c43ea3dc8e05847a43d9e893b1
https://doi.org/10.1021/jp034400v
https://doi.org/10.1021/jp034400v
Publikováno v:
Journal of Physical Chemistry A; Sep2006, Vol. 110 Issue 38, p11151-11159, 9p