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Density functional studies on the exchange interaction of a dinuclear Gd(iii)–Cu(ii) complex: method assessment, magnetic coupling mechanism and magneto-structural correlations
2009
Dalton Transactions
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 ] (1) (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 mechanism of magnetic coupling and also to develop magneto-structural correlations. Encouraging results have been obtained in our studies where the application of B3LYP on the crystal structure of 1 yields
doi:10.1039/b817540c
pmid:19421617
fatcat:t5vcxnxhp5gldmrpwfubqufxf4