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The 183 W NMR spectra of the lacunary Keggin polyoxotungstate [PW 11 O 39 ] 7– feature noticeable differences according to the counterion (Li or Na). Such differences are modeled by ion pairs where the lacuna is occupied by a Li(H 2 O) + or Na(H 2 O) + group through relativistic DFT calculation of the tungsten chemical shifts.
Extended metal atom chains (EMACs) are molecular linear arrangements of metal atoms featuring magnetic properties. By means of the density functional theory (DFT), we have studied the magnetic coupling constants for [Cu 3 (dpa) 4 Cl 2 ] + , Ni 3 (dpa) 4 Cl 2 and Ni 5 (tpda) 4 Cl 2 to understand which is the origin of the...
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