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| 001 | 13146 | ||
| 005 | 20180208233523.0 | ||
| 024 | 7 | _ | |2 pmid |a pmid:21043473 |
| 024 | 7 | _ | |2 DOI |a 10.1021/ic101229p |
| 024 | 7 | _ | |2 WOS |a WOS:000284518800022 |
| 037 | _ | _ | |a PreJuSER-13146 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 540 |
| 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 |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 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. |
| 536 | _ | _ | |0 G:(DE-Juel1)FUEK412 |2 G:(DE-HGF) |a Grundlagen für zukünftige Informationstechnologien |c P42 |x 0 |
| 588 | _ | _ | |a Dataset connected to Web of Science, Pubmed |
| 650 | _ | 7 | |2 WoSType |a J |
| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Dobrovitski, V. |b 1 |
| 700 | 1 | _ | |0 P:(DE-Juel1)VDB12080 |a Kögerler, P. |b 2 |u FZJ |
| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Al-Saqer, M. |b 3 |
| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Katsnelson, M. |b 4 |
| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Lichtenstein, A. |b 5 |
| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Harmon, B. |b 6 |
| 773 | _ | _ | |0 PERI:(DE-600)1484438-2 |a 10.1021/ic101229p |g Vol. 49, p. 10902 |p 10902 |q 49<10902 |t Inorganic chemistry |v 49 |x 0020-1669 |y 2010 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1021/ic101229p |
| 909 | C | O | |o oai:juser.fz-juelich.de:13146 |p VDB |
| 913 | 1 | _ | |0 G:(DE-Juel1)FUEK412 |a DE-HGF |b Schlüsseltechnologien |k P42 |l Grundlagen für zukünftige Informationstechnologien (FIT) |v Grundlagen für zukünftige Informationstechnologien |x 0 |
| 914 | 1 | _ | |y 2010 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
| 920 | 1 | _ | |d 31.12.2010 |g IFF |k IFF-9 |l Elektronische Eigenschaften |0 I:(DE-Juel1)VDB789 |x 0 |
| 920 | 1 | _ | |0 I:(DE-82)080011_20140620 |k JARA-ENERGY |l Jülich-Aachen Research Alliance - Energy |g JARA |x 1 |
| 970 | _ | _ | |a VDB:(DE-Juel1)124998 |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a ConvertedRecord |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a I:(DE-Juel1)PGI-6-20110106 |
| 980 | _ | _ | |a I:(DE-82)080011_20140620 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)PGI-6-20110106 |
| 981 | _ | _ | |a I:(DE-Juel1)VDB1047 |
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