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000013146 084__ $$2WoS$$aChemistry, Inorganic & Nuclear
000013146 1001_ $$0P:(DE-HGF)0$$aBoukhvalov, D.$$b0
000013146 245__ $$aEffect of ligand substitution on the exchange interactions in {Mn12}-type single-molecule magnets
000013146 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2010
000013146 300__ $$a10902
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000013146 440_0 $$014061$$aInorganic Chemistry$$v49$$x0020-1669$$y23
000013146 500__ $$aThe work is financially supported by Stichting voor Fundamenteel Onderzoek der Materie (FOM), The Netherlands. Work at the Ames Laboratory was supported by the Department of Energy<SUP>-</SUP>Basic Energy Sciences under Contract No. DE-AC02-07CH11358.
000013146 520__ $$aWe investigate how ligand substitution affects the intramolecular spin exchange interactions, studying a prototypical family of single-molecule magnets comprising dodecanuclear cluster molecules [Mn(III)(8)Mn(IV)(4)O(12)(COOR)(16)]. We identify a simple scheme based on accumulated Pauling electronegativity numbers (AEN) of the carboxylate ligand groups (R). The redistribution of the electron density, controlled by the AEN of a ligand, changes the degree of hybridization between 3d electrons of manganese and 2p electrons of oxygen atoms, thus changing the exchange interactions. This scheme, despite its conceptual simplicity, provides a strong correlation with the exchange energies associated with carboxylate bridges and is confirmed by the electronic structure calculations taking into account the Coulomb correlations in magnetic molecules.
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000013146 7001_ $$0P:(DE-HGF)0$$aDobrovitski, V.$$b1
000013146 7001_ $$0P:(DE-Juel1)VDB12080$$aKögerler, P.$$b2$$uFZJ
000013146 7001_ $$0P:(DE-HGF)0$$aAl-Saqer, M.$$b3
000013146 7001_ $$0P:(DE-HGF)0$$aKatsnelson, M.$$b4
000013146 7001_ $$0P:(DE-HGF)0$$aLichtenstein, A.$$b5
000013146 7001_ $$0P:(DE-HGF)0$$aHarmon, B.$$b6
000013146 773__ $$0PERI:(DE-600)1484438-2$$a10.1021/ic101229p$$gVol. 49, p. 10902$$p10902$$q49<10902$$tInorganic chemistry$$v49$$x0020-1669$$y2010
000013146 8567_ $$uhttp://dx.doi.org/10.1021/ic101229p
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