Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Peter Škorňa"'
Publikováno v:
Food Chemistry. 268:542-549
For nine symmetric natural carotenoids, a comprehensive thermodynamics study of processes associated with their radical scavenging activity is proposed. We have investigated the hydrogen atom transfer (HAT) from the parent carotenoid, mono-radical sp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::145d0faa86223c2c9696c750af1c62be
https://doi.org/10.1016/j.foodchem.2018.06.063
https://doi.org/10.1016/j.foodchem.2018.06.063
Publikováno v:
Chemical Physics Letters. 687:66-72
Various para, meta and ortho substituted formanilides have been theoretically studied. For trans and cis-isomers of non-substituted formanilide, the calculated B3LYP vibration normal modes were analyzed. Substituent effect on the selected normal mode
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5b57d9306c59273ea7413de32b1c7b05
https://doi.org/10.1016/j.cplett.2017.08.069
https://doi.org/10.1016/j.cplett.2017.08.069
Publikováno v:
Journal of Molecular Structure. 1144:473-481
The quantum chemical DFT study of 1-hydroxynaphthalene-2-carboxanilide ( A–H ) and 2-hydroxynaphthalene-1-carboxanilide ( B–H ) and their selected ortho -derivatives ( A–R, B–R ) is presented. The structural analysis showed that the energetic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34269d185db2d05032dc39a6f443d598
https://doi.org/10.1016/j.molstruc.2017.05.069
https://doi.org/10.1016/j.molstruc.2017.05.069
Publikováno v:
Acta Chimica Slovaca. 10:35-40
In this article, the study of 67 compounds representing various para-, meta- and ortho- substituted formanilides is presented. These molecules and the products of their acidic and alkaline hydrolysis were studied using DFT quantum chemical methods in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1acf2dd4f05c406c5871cfb028590c00
https://doi.org/10.1515/acs-2017-0006
https://doi.org/10.1515/acs-2017-0006
Publikováno v:
Applied Clay Science. 204:105989
New intercalated clay materials based on the combination of four systematically selected alkylphosphonium organocations and beidellite (Bd) were prepared. Particularly, tetraethyl-, tetrabutyl-, tetrahexyl- and tetraoctyl- phosphonium cations were us
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cf72a866cacd79439f9ac08fe54cb60a
https://doi.org/10.1016/j.clay.2021.105989
https://doi.org/10.1016/j.clay.2021.105989
Publikováno v:
Acta Chimica Slovaca. 9:114-123
The DFT study of primary antioxidant action of gallic acid and its carboxylic anion is presented in the gas-phase, benzene and water. Corresponding reaction enthalpies for three possible mechanisms was calculated using B3LYP/6-311++G** method. Bond d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::94924775955bfd8427998f5c823571a6
https://doi.org/10.1515/acs-2016-0020
https://doi.org/10.1515/acs-2016-0020
Publikováno v:
Computational and Theoretical Chemistry. 1079:64-69
The density functional theory and ab initio MP2 approach was used for the investigation of benzenetellurol and its mono-substituted derivatives. Contrary to the phenol and thiophenol, the gas-phase geometry of C 6 H 5 TeH is not planar. Analogously t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::476829c8b65f8c529135661ff1c8b8f7
https://doi.org/10.1016/j.comptc.2016.01.014
https://doi.org/10.1016/j.comptc.2016.01.014
Publikováno v:
Computational and Theoretical Chemistry. 1077:32-38
For the aromatic OH group in pyridoxine, pyridoxal, pyridoxamine (vitamin B6 components) and their metabolite pyridoxic acid, reaction enthalpies related to various mechanisms of primary antioxidant action, i.e. Hydrogen Atom Transfer (HAT), Single E
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d9e3dfb2aa34b51d6d76558c802fa7f5
https://doi.org/10.1016/j.comptc.2015.10.010
https://doi.org/10.1016/j.comptc.2015.10.010
Publikováno v:
Acta Chimica Slovaca. 8:120-125
The first step of SPLET mechanism in solution phase for 15 benzoic acid derivatives was studied from the thermodynamic point of view. For this purpose, proton affinities (PAs) of corresponding carboxylate or phenoxide anions were computed by means of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bf1f9e1dc4f7460b9dd6c54e7d9bfa0a
https://doi.org/10.1515/acs-2015-0021
https://doi.org/10.1515/acs-2015-0021
Publikováno v:
Acta Chimica Slovaca. 8:70-77
Gas phase bond dissociation enthalpies (BDE) of para- and meta-substituted benzoic acids and proton affinities (PA) of their carboxylate anions were investigated using the B3LYP/6-311++G** method for 15 substituents with various electron-donating and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b2d67ce8cf8d1f3aeae6ba1a25d2b1a
https://doi.org/10.1515/acs-2015-0013
https://doi.org/10.1515/acs-2015-0013