Theoretical design of high-spin polycyclic hydrocarbons

Chemistry - A European Journal

Volumn 16, Issue 29, 2010, Pages 8762-8772

  Trtaquier, Georges ^a   Suaud, Nicolas ^a   Malrieu, Jean Paul ^a  

^a CNRS   (France)

Author keywords

Density functional calculations; High spin polycyclic hydrocarbons; Magnetic properties; Ovchinnikov's rule

Indexed keywords

AB INITIO; BUILDING BLOCKES; DENSITY-FUNCTIONAL CALCULATIONS; DIAGONALIZATIONS; FUSED RING; GEOMETRY OPTIMIZATION; HEISENBERG; HIGH-SPIN POLYCYCLIC HYDROCARBONS; LOW-ENERGY SPECTRA; LOW-LYING STATE; MOLECULAR ARCHITECTURE; ORGANIC STRUCTURES; POLYCYCLIC HYDROCARBON; ROOM TEMPERATURE; SPIN CHARACTERS; SPIN MULTIPLICITY; SPIN-DENSITY DISTRIBUTION; THEORETICAL DESIGN; THEORETICAL INVESTIGATIONS; THREE-FOLD SYMMETRY; UNPAIRED ELECTRONS;

BUILDING MATERIALS; HYDROCARBONS; MAGNETIC MATERIALS; MAGNETIC PROPERTIES; SPECTROSCOPY;

SPIN DYNAMICS;

EID: 77955221286     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201000044     Document Type: Article

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