Synthesis, Crystal Structure, Hirshfeld Surfaces Analysis, Interaction with DNA and Comparation of Different Bases in Hirshfeld Atom Refinement of New Polymorph of Chlorido(η6-p-cymene)(diclofenac)Ruthenium(II) Organometallic Compound

Abstract

A new polymorph of the ruthenium(II) diclofenac complex with formula [Ru(p-cymene)(diclo)Cl] was synthesized, and its crystal structure was solved by single crystal X-ray diffraction. The structure was refined by HAR, using five different relativistic bases sets (x2c-SVP, jorge-DZP-DKH, jorge-TZP-DKH, x2c-TZVP, and x2c-TZVPP) and three effective core potential basis sets (ECP-def2-SVP, ECP-def2-TZVP, and ECP-def2-TZVPP). Their influence on the structure parameters was compared. The analysis of the supramolecular structure of the HAR/non-HAR structures, as well as of the orthorhombic polymorph, was supported by the calculation and analysis of the Hirshfeld surfaces. The best results were observed for HAR using triple-zeta-based sets. No significant effect of base choice on Hirshfeld surfaces was observed. A study of the ability of the complex to interact with ct-DNA was also performed. The complex was shown to interact with ct-DNA, but the mode of interaction is not fully elucidated.