Self-Assembly of Rhenium(I) Double-Stranded Helicate and Mesocate from Flexible Ditopic Benzimidazolyl/Naphthanoimidazolyl N-Donor and Rigid Bis-Chelating Hydroxyphenylbenzimidazolyl N∧OH-Donor Ligands: Synthesis, Characterization, and Photophysical and B-DNA Docking Studies

The self-assembly of three rheniumtricarbonyl core-basedsupramolecularcoordination complexes (SCCs), fac-[Re(CO)(3)(& mu;-L)(& mu;-L & PRIME;)Re(CO)(3)] (1-3) was carried out using Re-2(CO)(10), rigid bis-chelating ligand (HO & AND;N-Ph-N & AND;OH(L-1) (where HO & AND;N = 2-hydroxyphenylbenzimidazolyl),and flexible ditopic N-donor ligands (L-2 = bis(3-((1H-benzoimidazol-1-yl)methyl)-2,4,6-trimethylphenyl)methane,L-3 = bis(3-((1H-naphtho[2,3-d]imidazol-1-yl)methyl)-2,4,6-trimethylphenyl)methane, L-4 = bis(4-(naphtho[2,3-d]imidazol-1-yl-methyl)phenyl)methane) via a one-pot solvothermal approach. In the solid state,the dinuclear SCCs adopt heteroleptic double-stranded helicate andmeso-helicate architectures. The supramolecular structures of thecomplexes are retained in the solution based on the (HNMR)-H-1 and electrospray ionization (ESI)-mass analysis. The spectraland photophysical properties of the complexes were studied both experimentallyand using time-dependent density functional theory (TDDFT) calculations.All of the supramolecules exhibited emission in both solution andsolid states. Theoretical studies were conducted to determine thechemical reactivity parameters, molecular electrostatic potentialsurface plots, natural population, and Hirshfeld analysis for complexes 1-3. Additionally, molecular docking studieswere carried out for complexes 1-3 with B-DNA. Rheniumtricarbonyl core-basedSCCs, 1-3 were self-assembled usingRe(2)(CO)(10), a rigid bis-chelating HO & AND;Ndonor, and flexible ditopic N-donorligands via a one-pot approach. The dinuclear SCCsadopt heteroleptic double-stranded helicate and mesocate architectures.The photophysical properties of 1-3 were studied both experimentally and using TDDFT calculations. Theoreticalstudies were conducted to determine the chemical reactivity parameters,MEP surface plots, and natural population analysis for 1-3. Additionally, molecular docking studies wereperformed for 1-3 with B-DNA.