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Tetragonally compressed high-spin Mn(III) Schiff base complex: Synthesis, crystal structure, magnetic properties and theoretical calculations

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Title: Tetragonally compressed high-spin Mn(III) Schiff base complex: Synthesis, crystal structure, magnetic properties and theoretical calculations
Authors: Wang, Shi1 iamswang@njupt.edu.cn, He, Wen-Rui1, Ferbinteanu, Marilena2 marilena.cimpoesu@g.unibuc.ro, Li, Yong-Hua1, Huang, Wei1
Source: Polyhedron. Mar2013, Vol. 52, p1199-1205. 7p.
Subjects: High spin physics, Manganese compounds, Chemical synthesis, Crystal structure, Schiff bases, Metal complexes, Magnetic properties of metals, Physical & theoretical chemistry
Abstract: Abstract: The synthesis, X-ray crystal structures, magnetic properties and Density Functional Theory (DFT) calculations of a new six-coordinated high-spin (HS) Mn(III) Schiff base complex, [MnIII(3-MeO-sal-N(1,5,9,13))]NO3 (1), are described. The crystal structure analysis show that the Mn site has a tetragonally compressed octahedral geometry. The magnetic susceptibilities measurements indicate the HS ground state in the temperature range 1.8–300K, in contrast with a previously reported analogue, [Mn(5-Br-sal-N-1,5,8,12)]ClO4, which showed spin-crossover (SCO) behavior. The magnetic data are well fitted by Zero-Field-Splitting (ZFS) Hamiltonian, showing a D >0 parameter, in line with the compressed octahedron pattern. Various DFT computations certified, in semi-quantitative respects, the fitted Spin Hamiltonian parameters. Computational experiments using fractional population schemes or Time-Dependent DFT approach yielded the specific ligand field parameters, contributing to the theoretical insight in the rare case of compressed Mn(III) complexes. [Copyright &y& Elsevier]
Copyright of Polyhedron is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 86397213
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PubTypeId: academicJournal
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  Label: Title
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  Data: Tetragonally compressed high-spin Mn(III) Schiff base complex: Synthesis, crystal structure, magnetic properties and theoretical calculations
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  Data: <searchLink fieldCode="AR" term="%22Wang%2C+Shi%22">Wang, Shi</searchLink><relatesTo>1</relatesTo><i> iamswang@njupt.edu.cn</i><br /><searchLink fieldCode="AR" term="%22He%2C+Wen-Rui%22">He, Wen-Rui</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Ferbinteanu%2C+Marilena%22">Ferbinteanu, Marilena</searchLink><relatesTo>2</relatesTo><i> marilena.cimpoesu@g.unibuc.ro</i><br /><searchLink fieldCode="AR" term="%22Li%2C+Yong-Hua%22">Li, Yong-Hua</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Huang%2C+Wei%22">Huang, Wei</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Polyhedron%22">Polyhedron</searchLink>. Mar2013, Vol. 52, p1199-1205. 7p.
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  Data: <searchLink fieldCode="DE" term="%22High+spin+physics%22">High spin physics</searchLink><br /><searchLink fieldCode="DE" term="%22Manganese+compounds%22">Manganese compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+synthesis%22">Chemical synthesis</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Schiff+bases%22">Schiff bases</searchLink><br /><searchLink fieldCode="DE" term="%22Metal+complexes%22">Metal complexes</searchLink><br /><searchLink fieldCode="DE" term="%22Magnetic+properties+of+metals%22">Magnetic properties of metals</searchLink><br /><searchLink fieldCode="DE" term="%22Physical+%26+theoretical+chemistry%22">Physical & theoretical chemistry</searchLink>
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  Data: Abstract: The synthesis, X-ray crystal structures, magnetic properties and Density Functional Theory (DFT) calculations of a new six-coordinated high-spin (HS) Mn(III) Schiff base complex, [MnIII(3-MeO-sal-N(1,5,9,13))]NO3 (1), are described. The crystal structure analysis show that the Mn site has a tetragonally compressed octahedral geometry. The magnetic susceptibilities measurements indicate the HS ground state in the temperature range 1.8–300K, in contrast with a previously reported analogue, [Mn(5-Br-sal-N-1,5,8,12)]ClO4, which showed spin-crossover (SCO) behavior. The magnetic data are well fitted by Zero-Field-Splitting (ZFS) Hamiltonian, showing a D >0 parameter, in line with the compressed octahedron pattern. Various DFT computations certified, in semi-quantitative respects, the fitted Spin Hamiltonian parameters. Computational experiments using fractional population schemes or Time-Dependent DFT approach yielded the specific ligand field parameters, contributing to the theoretical insight in the rare case of compressed Mn(III) complexes. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Polyhedron is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1016/j.poly.2012.06.042
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      – Code: eng
        Text: English
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        PageCount: 7
        StartPage: 1199
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      – SubjectFull: High spin physics
        Type: general
      – SubjectFull: Manganese compounds
        Type: general
      – SubjectFull: Chemical synthesis
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      – SubjectFull: Crystal structure
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      – SubjectFull: Schiff bases
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      – SubjectFull: Metal complexes
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      – SubjectFull: Magnetic properties of metals
        Type: general
      – SubjectFull: Physical & theoretical chemistry
        Type: general
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      – TitleFull: Tetragonally compressed high-spin Mn(III) Schiff base complex: Synthesis, crystal structure, magnetic properties and theoretical calculations
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            NameFull: Wang, Shi
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            NameFull: Ferbinteanu, Marilena
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            NameFull: Li, Yong-Hua
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              Text: Mar2013
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              Y: 2013
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              Value: 52
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