Light-harvesting and electronic contacting capabilities of Ru(ii) Ipa rod and star complexes–first principles predictions

Abstract

Homoleptic ([Ru(L)₃]²⁺) and heteroleptic (Ru(NCS)₂(bpy)(L)) complexes carrying rigid anchor-cum-spacer ligands (L), comprised of ethynylene–phenylene spacer groups and a designated anchor group, including the isophthalic group (Ipa), have been studied computationally using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The results of the calculations are related to recently measured photophysical properties of selected complexes, and provide theoretical insight into the capabilities of the complexes to mediate interfacial electronic interactions. Opportunities to use the rigid spacer motifs to differentiate structural control and interfacial electronic interactions in heterogeneous systems are discussed, including predictions of promising strategies to enhance long-range interfacial electronic contacting capabilities using star complexes with new anchor group motifs.