Experimental and theoretical exploration of magnetic exchange interactions and single-molecule magnetic behaviour of bis(η1:η2:μ2-carboxylate)GdIII2/DyIII2 systems
| Autor: | Shuvankar Mandal, Sagar Ghosh, Mukesh Kumar Singh, Gopalan Rajaraman, Cai-Ming Liu, Sasankasekhar Mohanta |
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| Rok vydání: | 2018 |
| Předmět: |
Lanthanide
Materials science 010405 organic chemistry Exchange interaction Ab initio 010402 general chemistry 01 natural sciences 0104 chemical sciences Inorganic Chemistry chemistry.chemical_compound Crystallography chemistry Ferromagnetism Ab initio quantum chemistry methods Intramolecular force Molecule Carboxylate |
| Zdroj: | Dalton Transactions. 47:11455-11469 |
| ISSN: | 1477-9234 1477-9226 |
| DOI: | 10.1039/c8dt02008f |
| Popis: | The present report deals with the syntheses, crystal structures, dc/ac magnetic properties and DFT/ab initio CASSCF calculations of two isomorphous bis(η1:η2:μ2-acetate)GdIII2/DyIII2 compounds of the formula [LnIII2L2(acetate)4(MeOH)2] (1, Ln = Gd; 2, Ln = Dy), where HL is (E)-N′-(3-ethoxysalicylidene)acetohydrazide. The two lanthanide(III) centres in each compound are symmetry-related owing to the presence of an inversion centre. Both compounds exhibit intramolecular ferromagnetic exchange interactions. The DyIII2 analogue is a single-molecule magnet (SMM) with Ueff = 52.8 cm−1 and τ0 = 1.52 × 10−6 s. DFT calculations for 1 and ab initio calculations for 2 also reveal ferromagnetic interactions. Ab initio calculations of the SMM behaviour of 2 and two other reported and structurally related compounds reveal the importance of the weak exchange interaction present between the two DyIII ions, and a relaxation mechanism has been developed to take into account the magnetic exchange interaction and to rationalize the observed difference in the Ueff values. |
| Databáze: | OpenAIRE |
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