Density functional studies on the exchange interaction of a dinuclear Gd(iii)-Cu(ii) complex: method assessment, magnetic coupling mechanism and magneto-structural correlations

Density functional calculations have been performed on a [Gd(iii)Cu(ii)] complex [L(1)CuGd(O(2)CCF(3))(3)(C(2)H(5)OH)(2)] () (where L(1) is N,N'-bis(3-ethoxy-salicylidene)-1,2-diamino-2-methylpropanato) with an aim of assessing a suitable functional within the DFT formalism to understand the me...

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Veröffentlicht in:	Dalton transactions : an international journal of inorganic chemistry 2009-01 (17), p.3153-3161
Hauptverfasser:	Rajaraman, Gopalan, Totti, Federico, Bencini, Alessandro, Caneschi, Andrea, Sessoli, Roberta, Gatteschi, Dante
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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