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|a 10.1021/ic101229p
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084 _ _ |2 WoS
|a Chemistry, Inorganic & Nuclear
100 1 _ |0 P:(DE-HGF)0
|a Boukhvalov, D.
|b 0
245 _ _ |a Effect of ligand substitution on the exchange interactions in {Mn12}-type single-molecule magnets
260 _ _ |a Washington, DC
|b American Chemical Society
|c 2010
300 _ _ |a 10902
336 7 _ |a Journal Article
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336 7 _ |a article
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440 _ 0 |0 14061
|a Inorganic Chemistry
|v 49
|x 0020-1669
|y 23
500 _ _ |a The 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-Basic Energy Sciences under Contract No. DE-AC02-07CH11358.
520 _ _ |a We 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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|a Dobrovitski, V.
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|a Kögerler, P.
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|a Al-Saqer, M.
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700 1 _ |0 P:(DE-HGF)0
|a Katsnelson, M.
|b 4
700 1 _ |0 P:(DE-HGF)0
|a Lichtenstein, A.
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700 1 _ |0 P:(DE-HGF)0
|a Harmon, B.
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773 _ _ |0 PERI:(DE-600)1484438-2
|a 10.1021/ic101229p
|g Vol. 49, p. 10902
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|t Inorganic chemistry
|v 49
|x 0020-1669
|y 2010
856 7 _ |u http://dx.doi.org/10.1021/ic101229p
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