Matches in SemOpenAlex for { <https://semopenalex.org/work/W1996744064> ?p ?o ?g. }
- W1996744064 endingPage "41" @default.
- W1996744064 startingPage "32" @default.
- W1996744064 abstract "Abstract By electron spin resonance (ESR) detection and quantum chemical calculation based on the density functional theory (DFT) at the B3LYP/6-31G(d) level, we found that the formation of nitroxide radicals from secondary amines and peracids is a peroxyl radical oxidation reaction, where peroxyl radicals are the reactive intermediates of peracids in the oxidation. The DFT calculation revealed the transition structures and activation barriers of oxidizing pyrrolidine by the peroxyl radicals of peracetic acid and percarboximidic acid. Their barriers are 11.75 and 12.35 kcal/mol, respectively, showing that the peroxyl radicals have high reactivity on secondary amines. A reaction path calculation (IRC) of the oxidation of pyrrolidine by the peroxyl radical of percarboximidic acid illustrated the process of the formation of nitroxide radical: firstly, the terminal oxygen atom of the peroxyl radical R O O attacks the nitrogen atom of secondary amine and forms a N O bond, and then the hydrogen atom from the N H of the secondary amine is transferred to the imido nitrogen atom or the carbonyl oxygen atom of peracid and finally forms a new N H or O H bond." @default.
- W1996744064 created "2016-06-24" @default.
- W1996744064 creator A5023214008 @default.
- W1996744064 creator A5066125951 @default.
- W1996744064 date "2007-06-01" @default.
- W1996744064 modified "2023-10-18" @default.
- W1996744064 title "Formation of nitroxide radicals from secondary amines and peracids: A peroxyl radical oxidation pathway derived from electron spin resonance detection and density functional theory calculation" @default.
- W1996744064 cites W1510879713 @default.
- W1996744064 cites W1548475763 @default.
- W1996744064 cites W1974544178 @default.
- W1996744064 cites W1983897992 @default.
- W1996744064 cites W1987702006 @default.
- W1996744064 cites W1988390671 @default.
- W1996744064 cites W1994174355 @default.
- W1996744064 cites W2001662033 @default.
- W1996744064 cites W2005005385 @default.
- W1996744064 cites W2007537318 @default.
- W1996744064 cites W2009637509 @default.
- W1996744064 cites W2012057336 @default.
- W1996744064 cites W2017682720 @default.
- W1996744064 cites W2021757296 @default.
- W1996744064 cites W2023463267 @default.
- W1996744064 cites W2038847086 @default.
- W1996744064 cites W2040020251 @default.
- W1996744064 cites W2044961513 @default.
- W1996744064 cites W2046280842 @default.
- W1996744064 cites W2047527764 @default.
- W1996744064 cites W2051823635 @default.
- W1996744064 cites W2058848030 @default.
- W1996744064 cites W2060265453 @default.
- W1996744064 cites W2073356400 @default.
- W1996744064 cites W2077259692 @default.
- W1996744064 cites W2077341092 @default.
- W1996744064 cites W2085633428 @default.
- W1996744064 cites W2094416244 @default.
- W1996744064 cites W2101989829 @default.
- W1996744064 cites W2178126840 @default.
- W1996744064 cites W2313013730 @default.
- W1996744064 cites W2313690080 @default.
- W1996744064 cites W2316511368 @default.
- W1996744064 cites W2324469771 @default.
- W1996744064 cites W2330852220 @default.
- W1996744064 cites W2949110461 @default.
- W1996744064 cites W2951457866 @default.
- W1996744064 doi "https://doi.org/10.1016/j.molcata.2007.02.012" @default.
- W1996744064 hasPublicationYear "2007" @default.
- W1996744064 type Work @default.
- W1996744064 sameAs 1996744064 @default.
- W1996744064 citedByCount "16" @default.
- W1996744064 countsByYear W19967440642012 @default.
- W1996744064 countsByYear W19967440642013 @default.
- W1996744064 countsByYear W19967440642016 @default.
- W1996744064 countsByYear W19967440642017 @default.
- W1996744064 countsByYear W19967440642019 @default.
- W1996744064 countsByYear W19967440642020 @default.
- W1996744064 countsByYear W19967440642022 @default.
- W1996744064 countsByYear W19967440642023 @default.
- W1996744064 crossrefType "journal-article" @default.
- W1996744064 hasAuthorship W1996744064A5023214008 @default.
- W1996744064 hasAuthorship W1996744064A5066125951 @default.
- W1996744064 hasConcept C111998727 @default.
- W1996744064 hasConcept C121332964 @default.
- W1996744064 hasConcept C139066938 @default.
- W1996744064 hasConcept C147597530 @default.
- W1996744064 hasConcept C152365726 @default.
- W1996744064 hasConcept C15920480 @default.
- W1996744064 hasConcept C169912494 @default.
- W1996744064 hasConcept C178790620 @default.
- W1996744064 hasConcept C185592680 @default.
- W1996744064 hasConcept C187961010 @default.
- W1996744064 hasConcept C42704618 @default.
- W1996744064 hasConcept C46141821 @default.
- W1996744064 hasConcept C521977710 @default.
- W1996744064 hasConcept C75473681 @default.
- W1996744064 hasConcept C97355855 @default.
- W1996744064 hasConceptScore W1996744064C111998727 @default.
- W1996744064 hasConceptScore W1996744064C121332964 @default.
- W1996744064 hasConceptScore W1996744064C139066938 @default.
- W1996744064 hasConceptScore W1996744064C147597530 @default.
- W1996744064 hasConceptScore W1996744064C152365726 @default.
- W1996744064 hasConceptScore W1996744064C15920480 @default.
- W1996744064 hasConceptScore W1996744064C169912494 @default.
- W1996744064 hasConceptScore W1996744064C178790620 @default.
- W1996744064 hasConceptScore W1996744064C185592680 @default.
- W1996744064 hasConceptScore W1996744064C187961010 @default.
- W1996744064 hasConceptScore W1996744064C42704618 @default.
- W1996744064 hasConceptScore W1996744064C46141821 @default.
- W1996744064 hasConceptScore W1996744064C521977710 @default.
- W1996744064 hasConceptScore W1996744064C75473681 @default.
- W1996744064 hasConceptScore W1996744064C97355855 @default.
- W1996744064 hasIssue "1-2" @default.
- W1996744064 hasLocation W19967440641 @default.
- W1996744064 hasOpenAccess W1996744064 @default.
- W1996744064 hasPrimaryLocation W19967440641 @default.
- W1996744064 hasRelatedWork W1995520833 @default.
- W1996744064 hasRelatedWork W2005924227 @default.
- W1996744064 hasRelatedWork W2031477540 @default.
- W1996744064 hasRelatedWork W2058620782 @default.