| Summary: | The synthesis, characterization, structural and computational studies of Re(I) tricarbonyl bromo complexes bearing alkyl-substituted 1,4-diazabutadiene ligands, [Re(CO)<sub>3</sub>(1,4-DAB)Br], where 1,4-DAB = <i>N,N</i>-bis(2,4-dimethylbenzene)-1,4-diazabutadiene, <sup>2,4-Me</sup><sub>2</sub>DAB (<b>1</b>); <i>N,N</i>-bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene, <sup>2,4-Me</sup><sub>2</sub>DAB<sup>Me</sup> (<b>2</b>); <i>N,N</i>-bis(2,4,6-trimethylbenzene)-1,4-diazabutadiene, <sup>2,4,6-Me</sup><sub>3</sub>DAB (<b>3</b>); and <i>N</i>,<i>N</i>-bis(2,6-diisopropylbenzene)-1,4-diazabutadiene, <sup>2,6-ipr</sup><sub>2</sub>DAB (<b>4</b>) are reported. The complexes were characterized by different spectroscopic methods such as FT-IR, <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, and elemental analyses and their solid-state structures were confirmed by X-ray diffraction. In each complex, the Re(I) centre shows a distorted octahedral shape with a facial geometry of carbonyl groups. The gas phase geometry of the complexes was identified by density functional theory. Interesting intermolecular n<sup>…</sup>π* interactions of complexes <b>1</b> and <b>3</b> were investigated by non-covalent interaction index (NCI), and natural bond orbital (NBO) analyses. The intramolecular n<sup>…</sup>σ*, σ<sup>…</sup>π*, π<sup>…</sup>σ* interactions were also studied in complexes <b>3</b> and <b>4</b>.
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