High magnetic exchange coupling constants: A density functional theory based study of substituted schlenk diradicals

Journal of Physical Chemistry A

Volumn 116, Issue 33, 2012, Pages 8599-8607

  Latif, Iqbal A ^a   Hansda, Shekhar ^a   Datta, Sambhu N ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC SPIN; BASIS SETS; BROKEN SYMMETRY; CARBON ATOMS; DIRADICALS; DIRECT OPTIMIZATION; HAMMETT CONSTANTS; J VALUE; MAGNETIC EXCHANGE COUPLING; MAGNETIC NATURE; META-PHENYLENE; MOLECULAR GEOMETRIES; OPTIMIZED GEOMETRIES; QUANTUM CHEMICAL CALCULATIONS; TRIPLET STATE;

DENSITY FUNCTIONAL THEORY; EXCHANGE COUPLING; GEOMETRY; IODINE; MAGNETIC COUPLINGS; MAGNETIC RESONANCE; PARAMAGNETISM; QUANTUM CHEMISTRY;

OPTIMIZATION;

EID: 84866380419     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3033879     Document Type: Article

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