Matches in SemOpenAlex for { <https://semopenalex.org/work/W2906423731> ?p ?o ?g. }
Showing items 1 to 93 of
93
with 100 items per page.
- W2906423731 abstract "The presented results attempt to approximate the proper structure of the radical formed as a result of the oxidation of 1,2,3-propanetriol. To fulfil the aim unstable radical originated in 1,2,3-propanetriol was trapped by PBN. Resulted spin adduct was measured using EPR spectroscopy and the isotropic hyperfine coupling constants aiso (14 N) and aiso (1 H) were obtained by simulation of the EPR spectrum. The next step consisted of conducting a comparative analysis of EPR parameters, based on the calculations conducted at the DFT and MP2 methods level in open-shell formalism including solvent effects. For comparison, calculations were also carried out at the level of combined methods (UB3LYP/QCISD and UMP2/QCISD) in terms of the ONIOM formalism. Comparison of the experimental EPR data of the isotropic hyperfine coupling constants aiso (14 N) and aiso (1 H) with the calculated parameters indicate that oxidation of 1,2,3-propanetriol leads to a carbon centred radical where unpaired electron is situated on the second (middle) carbon of 1,2,3-propanetriol. What is important, this conclusion could be made regardless of the chosen calculation method. However, it could be stated that for calculation of the isotropic hyperfine coupling constants aiso (14 N) and aiso (1 H) of PBN/gly• adducts, UMP2 polarisable conductor calculation model with two ethanol molecules is explicitly defined." @default.
- W2906423731 created "2019-01-01" @default.
- W2906423731 creator A5028881160 @default.
- W2906423731 creator A5042130932 @default.
- W2906423731 creator A5081054562 @default.
- W2906423731 date "2019-02-07" @default.
- W2906423731 modified "2023-10-16" @default.
- W2906423731 title "1,2,3-propanetriol radicals formed during oxidative stress" @default.
- W2906423731 cites W1966491179 @default.
- W2906423731 cites W1967022324 @default.
- W2906423731 cites W1970376897 @default.
- W2906423731 cites W1971985804 @default.
- W2906423731 cites W1976370161 @default.
- W2906423731 cites W1997173539 @default.
- W2906423731 cites W2023271753 @default.
- W2906423731 cites W2025624195 @default.
- W2906423731 cites W2031856796 @default.
- W2906423731 cites W2038533471 @default.
- W2906423731 cites W2039559098 @default.
- W2906423731 cites W2044940178 @default.
- W2906423731 cites W2058848030 @default.
- W2906423731 cites W2063671427 @default.
- W2906423731 cites W2087830946 @default.
- W2906423731 cites W2097822777 @default.
- W2906423731 cites W2114435676 @default.
- W2906423731 cites W2143981217 @default.
- W2906423731 cites W2148284063 @default.
- W2906423731 doi "https://doi.org/10.1002/mrc.4822" @default.
- W2906423731 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30586474" @default.
- W2906423731 hasPublicationYear "2019" @default.
- W2906423731 type Work @default.
- W2906423731 sameAs 2906423731 @default.
- W2906423731 citedByCount "0" @default.
- W2906423731 crossrefType "journal-article" @default.
- W2906423731 hasAuthorship W2906423731A5028881160 @default.
- W2906423731 hasAuthorship W2906423731A5042130932 @default.
- W2906423731 hasAuthorship W2906423731A5081054562 @default.
- W2906423731 hasConcept C108204754 @default.
- W2906423731 hasConcept C121332964 @default.
- W2906423731 hasConcept C131538251 @default.
- W2906423731 hasConcept C139066938 @default.
- W2906423731 hasConcept C147597530 @default.
- W2906423731 hasConcept C147789679 @default.
- W2906423731 hasConcept C178790620 @default.
- W2906423731 hasConcept C183276030 @default.
- W2906423731 hasConcept C184050105 @default.
- W2906423731 hasConcept C184779094 @default.
- W2906423731 hasConcept C185592680 @default.
- W2906423731 hasConcept C186927785 @default.
- W2906423731 hasConcept C187961010 @default.
- W2906423731 hasConcept C2776165824 @default.
- W2906423731 hasConcept C3020698628 @default.
- W2906423731 hasConcept C32909587 @default.
- W2906423731 hasConcept C46141821 @default.
- W2906423731 hasConcept C62520636 @default.
- W2906423731 hasConceptScore W2906423731C108204754 @default.
- W2906423731 hasConceptScore W2906423731C121332964 @default.
- W2906423731 hasConceptScore W2906423731C131538251 @default.
- W2906423731 hasConceptScore W2906423731C139066938 @default.
- W2906423731 hasConceptScore W2906423731C147597530 @default.
- W2906423731 hasConceptScore W2906423731C147789679 @default.
- W2906423731 hasConceptScore W2906423731C178790620 @default.
- W2906423731 hasConceptScore W2906423731C183276030 @default.
- W2906423731 hasConceptScore W2906423731C184050105 @default.
- W2906423731 hasConceptScore W2906423731C184779094 @default.
- W2906423731 hasConceptScore W2906423731C185592680 @default.
- W2906423731 hasConceptScore W2906423731C186927785 @default.
- W2906423731 hasConceptScore W2906423731C187961010 @default.
- W2906423731 hasConceptScore W2906423731C2776165824 @default.
- W2906423731 hasConceptScore W2906423731C3020698628 @default.
- W2906423731 hasConceptScore W2906423731C32909587 @default.
- W2906423731 hasConceptScore W2906423731C46141821 @default.
- W2906423731 hasConceptScore W2906423731C62520636 @default.
- W2906423731 hasIssue "4" @default.
- W2906423731 hasLocation W29064237311 @default.
- W2906423731 hasLocation W29064237312 @default.
- W2906423731 hasOpenAccess W2906423731 @default.
- W2906423731 hasPrimaryLocation W29064237311 @default.
- W2906423731 hasRelatedWork W1618869875 @default.
- W2906423731 hasRelatedWork W1964983089 @default.
- W2906423731 hasRelatedWork W1972105426 @default.
- W2906423731 hasRelatedWork W1978419977 @default.
- W2906423731 hasRelatedWork W1986468730 @default.
- W2906423731 hasRelatedWork W2047412600 @default.
- W2906423731 hasRelatedWork W2047625142 @default.
- W2906423731 hasRelatedWork W2091067160 @default.
- W2906423731 hasRelatedWork W2352268808 @default.
- W2906423731 hasRelatedWork W2563367549 @default.
- W2906423731 hasVolume "57" @default.
- W2906423731 isParatext "false" @default.
- W2906423731 isRetracted "false" @default.
- W2906423731 magId "2906423731" @default.
- W2906423731 workType "article" @default.