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 |
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| 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] |
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| Database: | Engineering Source |
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