Matches in SemOpenAlex for { <https://semopenalex.org/work/W2086831299> ?p ?o ?g. }
- W2086831299 endingPage "307" @default.
- W2086831299 startingPage "301" @default.
- W2086831299 abstract "Based on the generalized gradient approximation, full potential linearized augmented plane wave (FP-LAPW) calculations have been performed to study the electronic band structure and the intermolecular ferromagnetic (FM) interactions for the two TEMPO radicals 4-Benzylideneamino-2,2,6,6-tetramethylpiperidin-1-oxyl (1) and 4-(2-naphtylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl (2). The total and the partial density of states and the atomic spin magnetic moments are calculated and discussed. The calculation revealed that the two TEMPO radicals have the intermolecular FM interactions, and the spontaneous magnetic moment is 1.0 μB per molecule of each crystal, which is in good agreement with the experimental value. It is found that the unpaired electrons in these compounds are localized in a molecular orbital constituted primarily of π* (NO) orbital, and the main contribution of the spin magnetic moment comes from the NO-free radical. The origin of FM is also studied in detail." @default.
- W2086831299 created "2016-06-24" @default.
- W2086831299 creator A5030277041 @default.
- W2086831299 creator A5037546442 @default.
- W2086831299 creator A5056678476 @default.
- W2086831299 date "2006-06-01" @default.
- W2086831299 modified "2023-10-18" @default.
- W2086831299 title "The electronic structure and the ferromagnetic intermolecular interactions in the crystal of TEMPO radicals" @default.
- W2086831299 cites W1964872213 @default.
- W2086831299 cites W1981368803 @default.
- W2086831299 cites W1993048142 @default.
- W2086831299 cites W1994845681 @default.
- W2086831299 cites W1999853300 @default.
- W2086831299 cites W2000471687 @default.
- W2086831299 cites W2003048867 @default.
- W2086831299 cites W2003677952 @default.
- W2086831299 cites W2024240604 @default.
- W2086831299 cites W2034969051 @default.
- W2086831299 cites W2035567417 @default.
- W2086831299 cites W2039661482 @default.
- W2086831299 cites W2043085427 @default.
- W2086831299 cites W2057910094 @default.
- W2086831299 cites W2058752636 @default.
- W2086831299 cites W2059095047 @default.
- W2086831299 cites W2069310539 @default.
- W2086831299 cites W2072983745 @default.
- W2086831299 cites W2076798391 @default.
- W2086831299 cites W2077654742 @default.
- W2086831299 cites W2095003856 @default.
- W2086831299 cites W2953321747 @default.
- W2086831299 doi "https://doi.org/10.1016/j.jmmm.2005.07.006" @default.
- W2086831299 hasPublicationYear "2006" @default.
- W2086831299 type Work @default.
- W2086831299 sameAs 2086831299 @default.
- W2086831299 citedByCount "6" @default.
- W2086831299 countsByYear W20868312992012 @default.
- W2086831299 countsByYear W20868312992014 @default.
- W2086831299 countsByYear W20868312992015 @default.
- W2086831299 countsByYear W20868312992016 @default.
- W2086831299 countsByYear W20868312992018 @default.
- W2086831299 countsByYear W20868312992023 @default.
- W2086831299 crossrefType "journal-article" @default.
- W2086831299 hasAuthorship W2086831299A5030277041 @default.
- W2086831299 hasAuthorship W2086831299A5037546442 @default.
- W2086831299 hasAuthorship W2086831299A5056678476 @default.
- W2086831299 hasConcept C121332964 @default.
- W2086831299 hasConcept C139066938 @default.
- W2086831299 hasConcept C147597530 @default.
- W2086831299 hasConcept C152365726 @default.
- W2086831299 hasConcept C166950319 @default.
- W2086831299 hasConcept C178790620 @default.
- W2086831299 hasConcept C185592680 @default.
- W2086831299 hasConcept C186927785 @default.
- W2086831299 hasConcept C192562407 @default.
- W2086831299 hasConcept C199360897 @default.
- W2086831299 hasConcept C26873012 @default.
- W2086831299 hasConcept C2781285689 @default.
- W2086831299 hasConcept C32909587 @default.
- W2086831299 hasConcept C41008148 @default.
- W2086831299 hasConcept C42704618 @default.
- W2086831299 hasConcept C54553102 @default.
- W2086831299 hasConcept C82217956 @default.
- W2086831299 hasConcept C97355855 @default.
- W2086831299 hasConceptScore W2086831299C121332964 @default.
- W2086831299 hasConceptScore W2086831299C139066938 @default.
- W2086831299 hasConceptScore W2086831299C147597530 @default.
- W2086831299 hasConceptScore W2086831299C152365726 @default.
- W2086831299 hasConceptScore W2086831299C166950319 @default.
- W2086831299 hasConceptScore W2086831299C178790620 @default.
- W2086831299 hasConceptScore W2086831299C185592680 @default.
- W2086831299 hasConceptScore W2086831299C186927785 @default.
- W2086831299 hasConceptScore W2086831299C192562407 @default.
- W2086831299 hasConceptScore W2086831299C199360897 @default.
- W2086831299 hasConceptScore W2086831299C26873012 @default.
- W2086831299 hasConceptScore W2086831299C2781285689 @default.
- W2086831299 hasConceptScore W2086831299C32909587 @default.
- W2086831299 hasConceptScore W2086831299C41008148 @default.
- W2086831299 hasConceptScore W2086831299C42704618 @default.
- W2086831299 hasConceptScore W2086831299C54553102 @default.
- W2086831299 hasConceptScore W2086831299C82217956 @default.
- W2086831299 hasConceptScore W2086831299C97355855 @default.
- W2086831299 hasIssue "2" @default.
- W2086831299 hasLocation W20868312991 @default.
- W2086831299 hasOpenAccess W2086831299 @default.
- W2086831299 hasPrimaryLocation W20868312991 @default.
- W2086831299 hasRelatedWork W1976321268 @default.
- W2086831299 hasRelatedWork W2023704467 @default.
- W2086831299 hasRelatedWork W2029121790 @default.
- W2086831299 hasRelatedWork W2044909098 @default.
- W2086831299 hasRelatedWork W2045515105 @default.
- W2086831299 hasRelatedWork W2052944936 @default.
- W2086831299 hasRelatedWork W2062677065 @default.
- W2086831299 hasRelatedWork W2071294342 @default.
- W2086831299 hasRelatedWork W2155622208 @default.
- W2086831299 hasRelatedWork W2595903082 @default.
- W2086831299 hasVolume "301" @default.
- W2086831299 isParatext "false" @default.
- W2086831299 isRetracted "false" @default.