Magnetic interactions in phenyl-bridged nitroxide diradicals: Conformational effects by multireference and broken symmetry DFT approaches

Journal of Physical Chemistry A

Volumn 113, Issue 52, 2009, Pages 15150-15155

  Barone, Vincenzo ^a   Cacelli, Ivo ^b   Cimino, Paola ^c   Ferretti, Alessandro ^d   Monti, Susanna ^d   Prampolini, Giacomo ^e  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b UNIVERSITY OF PISA   (Italy)

^c UNIVERSITY OF SALERNO   (Italy)

^d AREA DELLA RICERCA   (Italy)

^e UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BROKEN SYMMETRY; COMPUTATIONAL STUDIES; CONFORMATIONAL EFFECT; DIRADICAL SYSTEMS; DIRADICALS; HARTREE-FOCK; MAGNETIC INTERACTIONS; MULTI REFERENCE; NITROXIDES; ONE STEP; PYRAMIDALIZATION; SINGLET-TRIPLET; SINGLET-TRIPLET ENERGY GAP; SPIN-SPIN COUPLINGS; STRUCTURAL PARAMETER;

SPIN DYNAMICS;

PROBABILITY DENSITY FUNCTION;

NITROGEN OXIDE; NITROXYL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; MAGNETISM; QUANTUM THEORY; STANDARD; THERMODYNAMICS;

MAGNETICS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITROGEN OXIDES; QUANTUM THEORY; REFERENCE STANDARDS; THERMODYNAMICS;

EID: 73949151591     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9053346     Document Type: Article

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