guest ::
| Home > Publications database > A comparative synthetic, magnetic and theoretical study of functional M$_{4}$Cl $_{4}$ cubane-type Co(ii) and Ni(ii) complexes > print |
| Home > Publications database > A comparative synthetic, magnetic and theoretical study of functional M$_{4}$Cl $_{4}$ cubane-type Co(ii) and Ni(ii) complexes > print |
| 001 | 201881 | ||
| 005 | 20210129215937.0 | ||
| 024 | 7 | _ | |a 10.1039/c4dt00306c |2 doi |
| 024 | 7 | _ | |a 0300-9246 |2 ISSN |
| 024 | 7 | _ | |a 1364-5447 |2 ISSN |
| 024 | 7 | _ | |a 1470-479X |2 ISSN |
| 024 | 7 | _ | |a 1472-7773 |2 ISSN |
| 024 | 7 | _ | |a 1477-9226 |2 ISSN |
| 024 | 7 | _ | |a 1477-9234 |2 ISSN |
| 024 | 7 | _ | |a WOS:000335926800025 |2 WOS |
| 024 | 7 | _ | |a altmetric:2173318 |2 altmetric |
| 024 | 7 | _ | |a pmid:24705925 |2 pmid |
| 037 | _ | _ | |a FZJ-2015-04175 |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Ghisolfi, Alessio |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a A comparative synthetic, magnetic and theoretical study of functional M$_{4}$Cl $_{4}$ cubane-type Co(ii) and Ni(ii) complexes |
| 260 | _ | _ | |a London |c 2014 |b Soc. |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1435644991_2391 |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 |
| 520 | _ | _ | |a We describe the synthesis, structures, and magnetochemistry of new M4Cl4 cubane-type cobalt(II) and nickel(II) complexes with the formula [M(μ3-Cl)Cl(HL·S)]4 (1: M = Co; 2: M = Ni), where HL·S represents a pyridyl-alcohol-type ligand with a thioether functional group, introduced to allow subsequent binding to Au surfaces. Dc and ac magnetic susceptibility data of 1 and 2 were modeled with a full spin Hamiltonian implemented in the computational framework CONDON 2.0. Although both coordination clusters 1 and 2 are isostructural, with each of their transition metal ions in a pseudo-octahedral coordination environment of four Cl atoms and N,O-donor atoms of one chelating HL·S ligand, the substantially different ligand field effects of Co(II) and Ni(II) results in stark differences in their magnetism. In contrast to compound 1 which exhibits a dominant antiferromagnetic intramolecular coupling (J = −0.14 cm−1), 2 is characterised by a ferromagnetic coupling (J = +10.6 cm−1) and is considered to be a single-molecule magnet (SMM), a feature of special interest for future surface deposition studies. An analysis based on density functional theory (DFT) was performed to explore possible magnetostructural correlations in these compounds. Using a two-J model Hamiltonian, it revealed that compound 1 has four positive and two (small) negative JCoCo isotropic interactions leading to a SHS = 6 ground state. Taking into account the magnetic anisotropy, one would recover a MS = 0 ground state since D > 0 from computations. In 2, all the J constants are positive and, in this framework, the zero-field splitting energy characterising the axial anisotropy was estimated to be negative (D = −0.44 cm−1). The computational results are consistent with compound 2 being an SMM. |
| 536 | _ | _ | |a 422 - Spin-based and quantum information (POF2-422) |0 G:(DE-HGF)POF2-422 |c POF2-422 |f POF II |x 0 |
| 588 | _ | _ | |a Dataset connected to CrossRef, juser.fz-juelich.de |
| 700 | 1 | _ | |a Monakhov, Kirill Yu. |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Pattacini, Roberto |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Braunstein, Pierre |0 P:(DE-HGF)0 |b 3 |e Corresponding Author |
| 700 | 1 | _ | |a López, Xavier |0 P:(DE-HGF)0 |b 4 |
| 700 | 1 | _ | |a de Graaf, Coen |0 P:(DE-HGF)0 |b 5 |
| 700 | 1 | _ | |a Speldrich, Manfred |0 P:(DE-HGF)0 |b 6 |
| 700 | 1 | _ | |a van Leusen, Jan |0 P:(DE-HGF)0 |b 7 |
| 700 | 1 | _ | |a Schilder, Helmut |0 P:(DE-HGF)0 |b 8 |
| 700 | 1 | _ | |a Kögerler, Paul |0 P:(DE-Juel1)130782 |b 9 |
| 773 | _ | _ | |a 10.1039/c4dt00306c |g Vol. 43, no. 21, p. 7847 - |0 PERI:(DE-600)1472887-4 |n 21 |p 7847 - |t Dalton transactions |v 43 |y 2014 |x 1477-9234 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/201881/files/c4dt00306c.pdf |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/201881/files/c4dt00306c.gif?subformat=icon |x icon |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/201881/files/c4dt00306c.jpg?subformat=icon-1440 |x icon-1440 |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/201881/files/c4dt00306c.jpg?subformat=icon-180 |x icon-180 |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/201881/files/c4dt00306c.jpg?subformat=icon-640 |x icon-640 |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/201881/files/c4dt00306c.pdf?subformat=pdfa |x pdfa |y Restricted |
| 909 | C | O | |o oai:juser.fz-juelich.de:201881 |p VDB |
| 910 | 1 | _ | |a Forschungszentrum Jülich GmbH |0 I:(DE-588b)5008462-8 |k FZJ |b 9 |6 P:(DE-Juel1)130782 |
| 913 | 2 | _ | |a DE-HGF |b Key Technologies |l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT) |1 G:(DE-HGF)POF3-520 |0 G:(DE-HGF)POF3-522 |2 G:(DE-HGF)POF3-500 |v Controlling Spin-Based Phenomena |x 0 |
| 913 | 1 | _ | |a DE-HGF |b Schlüsseltechnologien |1 G:(DE-HGF)POF2-420 |0 G:(DE-HGF)POF2-422 |2 G:(DE-HGF)POF2-400 |v Spin-based and quantum information |x 0 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF2 |l Grundlagen zukünftiger Informationstechnologien |
| 914 | 1 | _ | |y 2015 |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0110 |2 StatID |b Science Citation Index |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0111 |2 StatID |b Science Citation Index Expanded |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Thomson Reuters Master Journal List |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0310 |2 StatID |b NCBI Molecular Biology Database |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1150 |2 StatID |b Current Contents - Physical, Chemical and Earth Sciences |
| 915 | _ | _ | |a IF < 5 |0 StatID:(DE-HGF)9900 |2 StatID |
| 920 | 1 | _ | |0 I:(DE-Juel1)PGI-6-20110106 |k PGI-6 |l Elektronische Eigenschaften |x 0 |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a I:(DE-Juel1)PGI-6-20110106 |
| 980 | _ | _ | |a UNRESTRICTED |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|