Matches in SemOpenAlex for { <https://semopenalex.org/work/W1993428982> ?p ?o ?g. }
- W1993428982 endingPage "2957" @default.
- W1993428982 startingPage "2947" @default.
- W1993428982 abstract "Hydrogen migration reactions in piperidine radicals and their protonated counterparts were studied by quantum chemical calculations. G3B3 and G3(MP2)-RAD levels of theory were used as reference procedures in order to evaluate the efficiency of other computational models. In the gas phase, the 1,4-[N↔C]-H and 1,4-[C↔C]-H shifts are the most feasible rearrangements in the piperidine radical cation and neutral piperidine radical, respectively. However, if one explicit water molecule is well placed to facilitate hydrogen migrations, the 1,2-[N↔C]-H shift becomes the most favorable process in both cases. Three different water-catalyzed [N↔C]-H shift mechanisms were considered for piperidine radical cation, and only one is found to be operative in the case of neutral piperidine radical. We found that explicit solvation and protonation of piperidine-derived radicals strongly influence the overall mechanism of hydrogen migration reactions." @default.
- W1993428982 created "2016-06-24" @default.
- W1993428982 creator A5055634298 @default.
- W1993428982 creator A5090719903 @default.
- W1993428982 date "2009-03-23" @default.
- W1993428982 modified "2023-10-18" @default.
- W1993428982 title "Rearrangemements in Piperidine-Derived Nitrogen-Centered Radicals. A Quantum-Chemical Study" @default.
- W1993428982 cites W1507088247 @default.
- W1993428982 cites W1674235549 @default.
- W1993428982 cites W1967984740 @default.
- W1993428982 cites W1968306408 @default.
- W1993428982 cites W1969086773 @default.
- W1993428982 cites W1970608182 @default.
- W1993428982 cites W1982906533 @default.
- W1993428982 cites W1983570806 @default.
- W1993428982 cites W1986385517 @default.
- W1993428982 cites W1989230041 @default.
- W1993428982 cites W1989761868 @default.
- W1993428982 cites W1989779310 @default.
- W1993428982 cites W1992685347 @default.
- W1993428982 cites W1995794402 @default.
- W1993428982 cites W1996473395 @default.
- W1993428982 cites W2005748930 @default.
- W1993428982 cites W2009017529 @default.
- W1993428982 cites W2011478935 @default.
- W1993428982 cites W2013045930 @default.
- W1993428982 cites W2014302642 @default.
- W1993428982 cites W2016594355 @default.
- W1993428982 cites W2021502908 @default.
- W1993428982 cites W2021929317 @default.
- W1993428982 cites W2023830578 @default.
- W1993428982 cites W2027512701 @default.
- W1993428982 cites W2029046161 @default.
- W1993428982 cites W2038992270 @default.
- W1993428982 cites W2040195084 @default.
- W1993428982 cites W2041650165 @default.
- W1993428982 cites W2042178054 @default.
- W1993428982 cites W2049114660 @default.
- W1993428982 cites W2054282976 @default.
- W1993428982 cites W2058848030 @default.
- W1993428982 cites W2069473533 @default.
- W1993428982 cites W2069700993 @default.
- W1993428982 cites W2070207117 @default.
- W1993428982 cites W2072884314 @default.
- W1993428982 cites W2075730114 @default.
- W1993428982 cites W2076846032 @default.
- W1993428982 cites W2076912174 @default.
- W1993428982 cites W2083467029 @default.
- W1993428982 cites W2083715111 @default.
- W1993428982 cites W2085525548 @default.
- W1993428982 cites W2087865210 @default.
- W1993428982 cites W2097108262 @default.
- W1993428982 cites W2107250981 @default.
- W1993428982 cites W2143981217 @default.
- W1993428982 cites W2168308701 @default.
- W1993428982 cites W2317205236 @default.
- W1993428982 cites W2326639051 @default.
- W1993428982 cites W2330865166 @default.
- W1993428982 cites W2950669456 @default.
- W1993428982 cites W3004435095 @default.
- W1993428982 cites W4211092035 @default.
- W1993428982 doi "https://doi.org/10.1021/jo900349e" @default.
- W1993428982 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19309121" @default.
- W1993428982 hasPublicationYear "2009" @default.
- W1993428982 type Work @default.
- W1993428982 sameAs 1993428982 @default.
- W1993428982 citedByCount "16" @default.
- W1993428982 countsByYear W19934289822012 @default.
- W1993428982 countsByYear W19934289822013 @default.
- W1993428982 countsByYear W19934289822014 @default.
- W1993428982 countsByYear W19934289822015 @default.
- W1993428982 countsByYear W19934289822017 @default.
- W1993428982 countsByYear W19934289822018 @default.
- W1993428982 countsByYear W19934289822019 @default.
- W1993428982 countsByYear W19934289822021 @default.
- W1993428982 countsByYear W19934289822022 @default.
- W1993428982 countsByYear W19934289822023 @default.
- W1993428982 crossrefType "journal-article" @default.
- W1993428982 hasAuthorship W1993428982A5055634298 @default.
- W1993428982 hasAuthorship W1993428982A5090719903 @default.
- W1993428982 hasConcept C139066938 @default.
- W1993428982 hasConcept C145148216 @default.
- W1993428982 hasConcept C147597530 @default.
- W1993428982 hasConcept C148093993 @default.
- W1993428982 hasConcept C155647269 @default.
- W1993428982 hasConcept C178790620 @default.
- W1993428982 hasConcept C185592680 @default.
- W1993428982 hasConcept C2781462491 @default.
- W1993428982 hasConcept C2991951333 @default.
- W1993428982 hasConcept C30095370 @default.
- W1993428982 hasConcept C32909587 @default.
- W1993428982 hasConcept C512968161 @default.
- W1993428982 hasConcept C75473681 @default.
- W1993428982 hasConceptScore W1993428982C139066938 @default.
- W1993428982 hasConceptScore W1993428982C145148216 @default.
- W1993428982 hasConceptScore W1993428982C147597530 @default.
- W1993428982 hasConceptScore W1993428982C148093993 @default.
- W1993428982 hasConceptScore W1993428982C155647269 @default.