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Article Dans Une Revue Journal of Physical Chemistry A Année : 2012

Calculation of magnetic couplings in hydrogen-bonded Cu(II) complexes using density functional theory.

Résumé

The performance of recent density functionals for computation of molecular magnetic coupling constants (J) in hydrogen-bonded systems is evaluated. A survey of six Cu(II) dinuclear complexes is considered. The global accuracy trend is GGAs
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Dates et versions

hal-00753750 , version 1 (19-11-2012)

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Nuno A. G. Bandeira, Boris Le Guennic. Calculation of magnetic couplings in hydrogen-bonded Cu(II) complexes using density functional theory.. Journal of Physical Chemistry A, 2012, 116 (13), pp.3465-73. ⟨10.1021/jp300618v⟩. ⟨hal-00753750⟩
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