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      https://www.ias.ac.in/article/fulltext/jcsc/123/06/0807-0818

    • Keywords

       

      Coordination polymers; cluster; Ni$^{\text{II}}_2$ , 1D chain; magnetism; DFT.

    • Abstract

       

      An equimolar mixture of Ni(NO3)2·6H2O and pyridine-2-aldehyde with two equivalents of NaN3 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 [{Ni2Na2(pic)4(N3)2(H2O)2(MeOH)}· MeOH·3H2O]$_n$ (1) and [{Ni2Na2(pic)4(N3)2(H2O)4}$\cdot$2DMF$\cdot$H2O]$_n$ (2) (pic = pyridine-2-carboxylate) at room temperature and high temperature (100°C), respectively. Variable temperature magnetic studies revealed the existence of overall ferromagnetic behaviour with $J \approx +10$ cm-1 and $D \approx −2$ 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$^{\text{II}}_2$ 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$^{\text{II}}_2$Na$^I_2$ 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).

    • Author Affiliations

       

      Kartik Chandra Mondal1 Bappaditya Gole1 You Song2 Stuart R Batten3 David R Turner3 Partha Sarathi Mukherjee1

      1. Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, India
      2. State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210093, China
      3. School of Chemistry, Monash University, Australia
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