FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2079697844> ?p ?o ?g. }

• W2079697844 endingPage "7026" @default.
• W2079697844 startingPage "7015" @default.
• W2079697844 abstract "The mutual location of the sulfur atom and the acetyl group was found to affect significantly the •OH-induced oxidation mechanism of the organic sulfides containing either an α- or β-positioned acetyl group. This phenomenon was reflected in formation of different intermediate products observed in pulse radiolysis experiments (Varmenot et al. J. Phys. Chem. A. 2004, 108, 6331−6346). In order to obtain a better support for the earlier interpretation of the experimental data, quantum mechanical calculations were performed using a density functional theory method (DFT-B3LYP) and the ab initio method (Møller−Plesset perturbation theory MP2) for optimizations and energy calculations of the parent molecules and radicals and radical cations derived from them. In accordance with experiments, it was found that the α-positioned acetyl group in S-ethylthioacetate (SETAc) destabilizes hydroxysulfuranyl radicals and monomeric sulfur radical cations. Instead, formation of stable C-centered radicals of the α-(alkylthio)alkyl-type was found energetically favorable, the H3C−•CH−S−C(═O)CH3 radical, in particular. On the other hand, the β-positioned acetyl group in S-ethylthioacetone (SETA) does not destabilize hydroxysulfuranyl radicals, monomeric sulfur radical cations, and dimeric sulfur radical cations. Moreover, the α-(alkylthio)alkyl radicals of the type −S−•CH−C(═O)− were found to be particularly stabilized. The calculated transition states pointed toward the efficient direct conversion of the hydroxysulfuranyl radicals derived from SETAC and SETA radicals into the respective C-centered radicals. This reaction pathway, important in neutral solutions, is responsible for the absence of the dimeric radical cations of SETAc at low and high concentrations and of the dimeric radical cations of SETA at relatively low concentrations of the solute." @default.
• W2079697844 created "2016-06-24" @default.
• W2079697844 creator A5000668192 @default.
• W2079697844 creator A5061981715 @default.
• W2079697844 creator A5076130034 @default.
• W2079697844 creator A5079546083 @default.
• W2079697844 creator A5086592608 @default.
• W2079697844 date "2008-07-01" @default.
• W2079697844 modified "2023-10-18" @default.
• W2079697844 title "Energies, Stability and Structure Properties of Radicals Derived from Organic Sulfides Containing an Acetyl Group after the ^•OH Attack: ab Initio and DFT Calculations vs Experiment" @default.
• W2079697844 cites W119109733 @default.
• W2079697844 cites W1480984434 @default.
• W2079697844 cites W1488919314 @default.
• W2079697844 cites W1854435732 @default.
• W2079697844 cites W1972361500 @default.
• W2079697844 cites W1978044829 @default.
• W2079697844 cites W1983805579 @default.
• W2079697844 cites W1999312535 @default.
• W2079697844 cites W2006126892 @default.
• W2079697844 cites W2008801081 @default.
• W2079697844 cites W2010768372 @default.
• W2079697844 cites W2014447444 @default.
• W2079697844 cites W2018258386 @default.
• W2079697844 cites W2018518149 @default.
• W2079697844 cites W2020009697 @default.
• W2079697844 cites W2022226793 @default.
• W2079697844 cites W2024993721 @default.
• W2079697844 cites W2026635804 @default.
• W2079697844 cites W2029770037 @default.
• W2079697844 cites W2033417272 @default.
• W2079697844 cites W2036450980 @default.
• W2079697844 cites W2038821632 @default.
• W2079697844 cites W2039281869 @default.
• W2079697844 cites W2041189540 @default.
• W2079697844 cites W2044285778 @default.
• W2079697844 cites W2044961513 @default.
• W2079697844 cites W2047030188 @default.
• W2079697844 cites W2047257871 @default.
• W2079697844 cites W2053383143 @default.
• W2079697844 cites W2055496024 @default.
• W2079697844 cites W2056979447 @default.
• W2079697844 cites W2060573657 @default.
• W2079697844 cites W2061947701 @default.
• W2079697844 cites W2076636096 @default.
• W2079697844 cites W2077935955 @default.
• W2079697844 cites W2079428571 @default.
• W2079697844 cites W2081623507 @default.
• W2079697844 cites W2088193198 @default.
• W2079697844 cites W2088249879 @default.
• W2079697844 cites W2114657481 @default.
• W2079697844 cites W2124939947 @default.
• W2079697844 cites W2169914231 @default.
• W2079697844 cites W2951984269 @default.
• W2079697844 cites W64284741 @default.
• W2079697844 doi "https://doi.org/10.1021/jp711944v" @default.
• W2079697844 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18610993" @default.
• W2079697844 hasPublicationYear "2008" @default.
• W2079697844 type Work @default.
• W2079697844 sameAs 2079697844 @default.
• W2079697844 citedByCount "8" @default.
• W2079697844 countsByYear W20796978442016 @default.
• W2079697844 countsByYear W20796978442017 @default.
• W2079697844 countsByYear W20796978442018 @default.
• W2079697844 crossrefType "journal-article" @default.
• W2079697844 hasAuthorship W2079697844A5000668192 @default.
• W2079697844 hasAuthorship W2079697844A5061981715 @default.
• W2079697844 hasAuthorship W2079697844A5076130034 @default.
• W2079697844 hasAuthorship W2079697844A5079546083 @default.
• W2079697844 hasAuthorship W2079697844A5086592608 @default.
• W2079697844 hasConcept C139066938 @default.
• W2079697844 hasConcept C147597530 @default.
• W2079697844 hasConcept C152365726 @default.
• W2079697844 hasConcept C166940927 @default.
• W2079697844 hasConcept C178790620 @default.
• W2079697844 hasConcept C183971685 @default.
• W2079697844 hasConcept C185592680 @default.
• W2079697844 hasConcept C2780263894 @default.
• W2079697844 hasConcept C2781442258 @default.
• W2079697844 hasConcept C32909587 @default.
• W2079697844 hasConcept C521977710 @default.
• W2079697844 hasConcept C66887884 @default.
• W2079697844 hasConcept C75473681 @default.
• W2079697844 hasConcept C8010536 @default.
• W2079697844 hasConceptScore W2079697844C139066938 @default.
• W2079697844 hasConceptScore W2079697844C147597530 @default.
• W2079697844 hasConceptScore W2079697844C152365726 @default.
• W2079697844 hasConceptScore W2079697844C166940927 @default.
• W2079697844 hasConceptScore W2079697844C178790620 @default.
• W2079697844 hasConceptScore W2079697844C183971685 @default.
• W2079697844 hasConceptScore W2079697844C185592680 @default.
• W2079697844 hasConceptScore W2079697844C2780263894 @default.
• W2079697844 hasConceptScore W2079697844C2781442258 @default.
• W2079697844 hasConceptScore W2079697844C32909587 @default.
• W2079697844 hasConceptScore W2079697844C521977710 @default.
• W2079697844 hasConceptScore W2079697844C66887884 @default.
• W2079697844 hasConceptScore W2079697844C75473681 @default.
• W2079697844 hasConceptScore W2079697844C8010536 @default.
• W2079697844 hasIssue "30" @default.

• next