期刊
POLYHEDRON
卷 52, 期 -, 页码 1199-1205出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.poly.2012.06.042
关键词
Mn(III) complex; Axial compression; Magnetic anisotropy; DFT calculations; Ligand field parameters
资金
- Bilateral Cooperation China-Romania Grant [517/2010, 40-7]
- Natural Science Foundations of China [20901042, 20901016, 51173082]
- National Basic Research Program of China [2009CB930601]
- Ministry of Education of China [IRT1148]
- Romanian Ministry of Education and Research through CNCS [PCCE-239/2009]
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, [Mn-III(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 1.8-300 K, 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. (C) 2012 Elsevier Ltd. All rights reserved.
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