| Summary: | A new dinuclear Gd(III) complex was synthesized and named [Gd<sub>2</sub>(L)<sub>4</sub>(Phen)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>(DMF)<sub>2</sub>]·2H<sub>2</sub>O·2Cl (<b>1</b>). Here, L is the 6-phenylpyridine-2-carboxylate anion, Phen represents 1,10-phenanthroline, DMF is called <i>N,N</i>-dimethylformamide, and Cl<sup>−</sup> is the chloride anion, which is characterized by IR and single crystal X-ray diffraction analysis. The structural analysis reveals that complex (<b>1</b>) is a cation–anion complex, and each Gd(III) ion is eight-coordinated with four O atoms (O1, O5, O2a, O4a, or O1a, O2, O4, O5a) of four different bidentate L ligands, two O atoms (O6, or O6a) of DMF molecules, two N atoms (N1, N2, or N1a, N2a) of Phen ligands, and two O atoms (O3 or O3a) of coordinated water molecules. Complex (<b>1</b>) forms the three-dimensional π–π stacking network structure with cavities occupied by chloride anions and uncoordinated water molecules. The Hirschfeld surface of the complex (<b>1</b>) shows that the H···H contacts represented the largest contribution (48.5%) to the Hirschfeld surface, followed by C···H/H···C and O···H/H···O contacts with contributions of 27.2% and 6.0%, respectively. To understand the electronic structure of the complex (<b>1</b>), the DFT calculations have been performed. The photocatalytic CO<sub>2</sub> reduction activity shows complex (<b>1</b>) has excellent catalytic activity with yields of 22.1 μmol/g (CO) and 6.0 μmol/g (CH<sub>4</sub>) after three hours. And the selectivity of CO can achieve 78.5%.
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