Structural, magnetic and optical properties of two concomitant molecular crystals

• Two new concomitant molecular crystal were obtained.
• Magnetic properties of the 1D Cu(II) coordination compound were measured.
• The antiferromagnetic exchange integral is reproduced from ab-initio methods.
• The organic crystal shows second harmonic generation.

A new 1D complex has been prepared and characterized. X-ray single crystal structure confirms that the Cu(II) ions assemble in alternating chains with Cu … Cu distances of 2.5685(4) and 3.1760(4) Å. The temperature dependence of the magnetic susceptibility reveals an antiferromagnetic interaction between the paddle-wheel copper centers with an exchange of −300 cm−1. The exchange integral was also determined by quantum chemical ab-initio calculations, using polarised and unpolarised basis sets reproducing well the experimental value. The second harmonic generation efficiency of a concomitantly crystallized material was evaluated and was found to be comparable to urea.

The exchange integral of a Cu(II) alternating chain was determined both experimentally and by quantum chemical ab-initio calculations. The second harmonic generation of a concomitant molecular crystal was measured.Figure optionsDownload as PowerPoint slide