Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Adam Vagánek"'
Publikováno v:
Computational and Theoretical Chemistry. 1085:7-17
Deprotonated polyphenolics exhibit different free radical scavenging activity than parent molecules. Therefore, this study is focused on the hydrogen atom transfer (HAT) from mono-deprotonated forms (phenoxide anions) of 16 flavonoids in terms of OH
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bdc23b1bc5e7328f6f3249e8cfef749c
https://doi.org/10.1016/j.comptc.2016.04.004
https://doi.org/10.1016/j.comptc.2016.04.004
Publikováno v:
Polymer Degradation and Stability. 114:37-44
The systematic study of substituent effects and torsional deformation on the N–H bond dissociation enthalpies (BDE) in diphenylamine (DPA) and 33 mono-, 33 di- and 22 tetrasubstituted diphenylamines is presented. The DPA and its derivatives were st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8007768c32b1566c1226d07fe74027a
https://doi.org/10.1016/j.polymdegradstab.2015.01.019
https://doi.org/10.1016/j.polymdegradstab.2015.01.019
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
Reaction enthalpies of OH bonds splitting-off in flavonoids: The role of non-polar and polar solvent
Publikováno v:
Computational and Theoretical Chemistry. 1050:31-38
Flavonoids play important role in the scavenging of free radicals in biological systems. As the phenolic chain-breaking antioxidants they can act via three distinct mechanisms, namely hydrogen atom transfer (HAT), Single Electron Transfer–Proton Tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5464829782d63159c5fee23b712e01a1
https://doi.org/10.1016/j.comptc.2014.10.020
https://doi.org/10.1016/j.comptc.2014.10.020
Publikováno v:
Acta Chimica Slovaca. 7:123-128
A chemical microsolvation model for solution phase bond dissociation enthalpy (BDE) evaluation by means of molecular dynamics is presented. In this simple model, the primary solvent effect on the BDE values was estimated by placing of five water mole
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7754e985ace7808181b4081da80fe989
https://doi.org/10.2478/acs-2014-0021
https://doi.org/10.2478/acs-2014-0021
Autor:
Peter Fodran, Tibor Dubaj, Mariana Slováková, Vladimír Lukeš, Lukáš Žemlička, Andrej Staško, Tibor Liptaj, Lucia Birošová, Peter Rapta, Adam Vagánek, Michal Karabín
Publikováno v:
Monatshefte für Chemie - Chemical Monthly. 145:1307-1318
A simple method for isolation of luteolin-7-O-β-d-glucoside (cynaroside) from a short-lived perennial plant Anthriscus sylvestris (L.) Hoffm. is described. Cynaroside was isolated in high purity as documented by high-performance liquid chromatograph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e003755d3737c23f552f8438580d6711
https://doi.org/10.1007/s00706-014-1228-3
https://doi.org/10.1007/s00706-014-1228-3
Autor:
Peter Poliak, Adam Vagánek
Publikováno v:
Acta Chimica Slovaca. 6:182-186
In this work, the influence of the inter-ring dihedral angles and their deformation on the energetics of diphenylamine molecule and its radical is investigated by the B3LYP/6-311++G** approach. Our approximated bond dissociation enthalpy of diphenyla
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::290da10f06fb6860dd434bd58b100dbc
https://doi.org/10.2478/acs-2013-0029
https://doi.org/10.2478/acs-2013-0029
Publikováno v:
Computational and Theoretical Chemistry. 1014:60-67
In this paper, the study of aniline and 42 para- and meta-substituted anilines is presented. Substituted anilines represent model compounds of primary antioxidants from the secondary aromatic amines group. They are also widely used in the various org
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::751afdb137f05549671c02fdd1774163
https://doi.org/10.1016/j.comptc.2013.03.027
https://doi.org/10.1016/j.comptc.2013.03.027
Autor:
Peter Poliak, Adam Vagánek
Publikováno v:
Acta Chimica Slovaca. 6:64-72
In this work, C-H bond dissociation enthalpies (BDE) and vertical ionization potentials (IP) for various hydrocarbons and ketones were calculated using four density functional approaches. Calculated BDEs and IPs were correlated with experimental data
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e3936a5d819bddde17960be3de65f9dc
https://doi.org/10.2478/acs-2013-0012
https://doi.org/10.2478/acs-2013-0012
Publikováno v:
Computational and Theoretical Chemistry. 991:192-200
Comprehensive study of three mechanisms of phenolic chain-breaking antioxidant action, i.e. hydrogen atom transfer (HAT), Single Electron Transfer–Proton Transfer (SET–PT) and Sequential Proton-Loss Electron-Transfer (SPLET), for eight naturally
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::359b25837b6ee23245a566d48d7c1d2e
https://doi.org/10.1016/j.comptc.2012.04.014
https://doi.org/10.1016/j.comptc.2012.04.014