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Two new 1D chains of Ni(2)Na(2) heterometallic double half-cubane building units: Synthesis, structures and variable temperature magnetic study

Mondal, Kartik Chandra and Gole, Bappaditya and Song, You and Batten, Stuart R and Turner, David R and Mukherjee, Partha Sarathi (2011) Two new 1D chains of Ni(2)Na(2) heterometallic double half-cubane building units: Synthesis, structures and variable temperature magnetic study. In: Journal of Chemical Sciences, 123 (6, SI). pp. 807-818.

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Abstract

An equimolar mixture of Ni(NO(3))(2)center dot 6H(2)O and pyridine-2-aldehyde with two equivalents of NaN(3) in methanol in the presence of NaOMe resulted in the formation of light green precipitate which upon crystallization from dimethylformamide (DMF) yielded light green single crystals [{Ni(2)Na(2)(pic)(4)(N(3))(2)(H(2)O)(2)(MeOH)}center dot MeOH center dot 3H(2)O](n) (1) and [{Ni(2)Na(2)(pic)(4)(N(3))(2)(H(2)O)(4)}center dot 2DMF center dot H(2)O](n) (2) (pic = pyridine-2-carboxylate) at room temperature and high temperature (100 degrees C), respectively. Variable temperature magnetic studies revealed the existence of overall ferromagnetic behaviour with J approximate to + 10 cm(-1) and D approximate to -2 to -7 cm(-1) for 1 and 2, respectively. Negative D values as well as variation of D upon slight distortion of structure by varying reaction temperature were observed. The X-band Electron Paramagnetic Resonance (EPR) spectra of both 2 and 3 were recorded below 50 K. The structural distortion was also implicated from the EPR spectra. Density Functional Theory (DFT) calculations on both complexes were performed in two different ways to corroborate the magnetic results. Considering only Ni(2)(II) dimeric unit, results were J = + 20.65 cm(-1) and D = -3.16 cm(-1) for 1, and J = +24.56 cm(-1) and D = -4.67 cm(-1) for 2. However, considering Ni(2)(II)Na(2)(I) cubane as magnetic core the results were J = +16.35 cm(-1) (1), +19.54 cm(-1) (2); D = -3.05 cm(-1) (1), -4.25 cm(-1) (2).

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Indian Academy of Sciences.
Keywords: Coordination polymers;cluster;Ni(2)(II),1D chain;magnetism; DFT
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 16 Feb 2012 09:08
Last Modified: 16 Feb 2012 09:08
URI: http://eprints.iisc.ernet.in/id/eprint/43455

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