The mechanism of magnetic interactions in the bulk ferromagnet para-(methylthio)phenyl nitronyl nitroxide (YUJNEW): A first principles, bottom-up, theoretical study

Chemistry - A European Journal

Volumn 10, Issue 24, 2004, Pages 6422-6432

  Deumal, Mercè ^a   Bearpark, Michael J ^b   Robb, Michael A ^b   Pontillon, Yves ^c   Novoa, Juan J ^a,d  

^a UNIVERSITY OF BARCELONA   (Spain)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

^c IRFM   (France)

^d IBM RESEARCH   (United States)

Author keywords

Ab initio calculations; Magnetic properties; Organic molecular magnets; Structure activity relationships

Indexed keywords

FERROMAGNETS; FIRST PRINCIPLES CALCULATIONS; MAGNETIC INTERACTION; MAGNETIC TOPOLOGIES;

CRYSTAL STRUCTURE; CRYSTALS; ELECTRON ENERGY LEVELS; HAMILTONIANS; MAGNETS; NEUTRON DIFFRACTION; ORGANIC COMPOUNDS; TOPOLOGY;

FERROMAGNETIC MATERIALS;

4 (METHYLTHIO)PHENYLNITRONYLNITROXIDE; FERROMAGNETIC MATERIAL; RADICAL; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL INTERACTION; CRYSTAL; CRYSTAL STRUCTURE; DATA ANALYSIS; ENERGY; EXPERIMENT; HEAT; MAGNETISM; MICROSCOPY; NEUTRON DIFFRACTION; QUALITATIVE ANALYSIS; QUANTITATIVE ANALYSIS; STRUCTURE ANALYSIS; TEMPERATURE; THEORETICAL STUDY;

EID: 10944230875     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200400493     Document Type: Article

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