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The structure of pentachromium(ii) extended metal atom chain [Cr 5 (tpda) 4 Cl 2 ] (2), which behaves as a single molecule magnet at low temperature, was investigated by Density Functional Theory (DFT) calculations and spectroscopic studies without the constraints of a crystal lattice (H 2 pda = N 2 ,N 6 -bis(pyridin-2-yl)pyridine-2,6-diamine). DFT studies both in the gas phase and including CH 2 Cl 2 solvent effects indicate that an unsymmetric structure (C 4 point group), with pairs of formally quadruply-bonded metal ions and one terminal metal center, is slightly more stable (2.9 and 3.9 kcal mol -1 ) than a symmetric structure (D 4 point group). Isotopically-labelled samples (2-d 8 and 2-d 16 ) have then been prepared to aid in molecular symmetry determination by combined 1 H and 2 H NMR studies in dichloromethane solution. The spectra are strongly suggestive of a symmetric (D 4 ) framework, indicating fast shuttling between the two unsymmetric forms over the timescale of NMR experiments. Procedures for a high-yield Pd-free synthesis of H 2 pda and for site-selective post-synthetic H/D exchange of aromatic H 2 pda hydrogens are also reported.

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Solution structure of a pentachromium(<scp>ii</scp>) single molecule magnet from DFT calculations, isotopic labelling and multinuclear NMR spectroscopy

Solution structure of a pentachromium(ii) single molecule magnet from DFT calculations, isotopic labelling and multinuclear NMR spectroscopy