Abstract
A novel non-centrosymmetric (NCS) orthorhombic complex Zr ( dmpu )2 Cl 4 (1) has been solvothermally prepared in situ from starting materials of Zirconium(IV) acetylacetonate ( Zr ( acac )4) and N,N-dimethylpropyleneurea (dmpu), in which dmpu can act not only as solvent but also as organic ligand of monodentate oxygen donor. The second-harmonic generation (SHG) measurements reveal that complex 1 has a strong response of 1.4 times that of potassium dihydrogen phosphate (KDP) at 532 nm based on the Kurtz–Perry method. Furthermore, optical transmission study indicates that complex 1 has a wide transparency range in the UV region (200–850 nm) with a cutoff at 291 nm. According to first-principles calculations, the enhanced macroscopic SHG response of 1 can be attributed to the organic ligand dmpu. Therefore, 1 could be a promising candidate for non-linear optical material.
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