| Summary: | Here we describe the synthesis of a novel N,N’-bis(2,1,3-benzothiadiazol-4-yl)-1-phenylphosphanediamine (H<sub>2</sub>L) and its zinc (II) and copper (I) coordination compounds [Zn<sub>2</sub>L<sub>2</sub>]·nC<sub>7</sub>H<sub>8</sub> (<b>1</b>·nC<sub>7</sub>H<sub>8</sub>), [Zn<sub>2</sub>(H<sub>2</sub>L)<sub>2</sub>Cl<sub>4</sub>]·nC<sub>7</sub>H<sub>8</sub> (<b>2</b>·nC<sub>7</sub>H<sub>8</sub>), and [Cu(H<sub>2</sub>L)Cl]<sub>n</sub>·nTHF (<b>3</b>·THF). According to single crystal X-ray diffraction analysis, H<sub>2</sub>L ligand and its deprotonated species exhibit different coordination modes. An interesting isomerism is observed for the complexes [Zn<sub>2</sub>(H<sub>2</sub>L)<sub>2</sub>Cl<sub>4</sub>] (<b>2a</b> and <b>2b</b>) that differ by the arrangement of H<sub>2</sub>L. Both complexes possess internal cavities capable of incorporating toluene molecules. Upon toluene release, the geometry of <b>2b</b> changes substantially, while that of <b>2a</b> changes slightly. Due to the diverse structures, the compounds <b>1</b>–<b>3</b> reveal different photophysical properties. These results are discussed based on previously reported studies and DFT (density functional theory) calculations.
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