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Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (94 visite)

Improta R, Barone V

Chemical Reviews (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.

Tipo di articolo: Journal Article,

Impact factor: 20.233

Impact factor a 5 anni: 48.832


Parole chiave: Calculations, Chemical Bonds, Electron Energy Levels, Electron Spin Resonance Spectroscopy, Mathematical Models, Molecular Dynamics, Molecular Structure, Molecular Vibrations, Probability Density Function, Quantum Theory, Isotropic Hyperfine Coupling Constant, Quadratic Configuration Interaction, Single Occupied Molecular Orbital, Free Radicals, Carbohydrate, Nitrogen Oxide, Nucleic Acid, Peptide, Quinone Derivative, Solvent, Chemical Structure, Chemistry, Methodology, Review, Spin Labeling,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-1842506971&partnerID=40&md5=04a9b2cca6660bc7f6100a33d882ed58

This review is devoted to analyze the role of different effects in determining the magnetic properties of organic free radicals and the methods developed for their quantum mechanical evaluation. It is emphasized that the methodological machinery for the computational study of the magnetic properties of organic free radicals is well assessed and is easily available, not only for theoretically oriented researchers, but also for experimentalists. It is now possible to compute hcc's of large-sized radicals in "realistic" environments and to directly compare the computational results with their experimental counterparts.
*** IBB - CNR ***

Dipartimento di Chimica, Universita Federico II, Complesso Univ. Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy

Ist. di Biostrutture e Bioimmagini, CNR Via Mezzocannone 6, I-80134 Napoli, Italy
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