A New Piano-Stool Ruthenium(II) P-Cymene-Based Complex: Crystallographic, Hirshfeld Surface, DFT, and Luminescent Studies

• Main Authors: Mohd. Muddassir, Abdullah Alarifi, Mohd. Afzal
• Format: Article
• Language: English
• Published: MDPI AG 2021-12-01
• Series: Crystals
• Subjects: ruthenium(II) p-cymene; Hirshfeld surface; DFT; H-bonding; luminescence
• Online Access: https://www.mdpi.com/2073-4352/11/1/13

A new complex (Ru(<i>η</i>⁶-<i>p</i>-cymene)(5-ASA)Cl₂)<b> (1)</b> where 5-ASA is 5-aminosalicylic acid has been prepared by reacting the ruthenium arene precursors ((<i>η</i>⁶-arene)Ru(μ-Cl)Cl)₂, with the 5-ASA ligands in a 1:1 ratio. Full characterization of complex <b>1</b> was accomplished by elemental analysis, IR, and TGA following the structure obtained from a single-crystal X-ray pattern. The structural analysis revealed that complex <b>1</b> shows a “piano-stool” geometry with Ru-C (2.160(5)- 2.208(5)Å), Ru-N (2.159(4) Å) distances, which is similar to equivalents sister complex. Density functional theory (DFT) was used to calculate the significant molecular orbital energy levels, binding energies, bond angles, bond lengths, and spectral data (FTIR, NMR, and UV–VIS) of complex <b>1</b>,<b> </b>consistent with the experimental results. The IR and UV–VIS spectra of complex <b>1</b> were computed using all of the methods and choose the most appropriate way to discuss. Hirshfeld surface analysis was also executed to understand the role of weak interactions such as H⋯H, C⋯H, C-H⋯π, and vdW interactions, which play a significant role in the crystal environment's stability. Moreover, the luminescence results at room temperature show that complex <b>1</b> gives a more intense emission band positioned at 465 nm upon excitation at 330 nm makes it a suitable candidate for the building of photoluminescent material.