Synthesis of novel Cubane [Ni4(O∩O)4(OCH3)4(OOH)4] cluster: XRD/HSA-interactions, spectral, DNA-binding, docking and subsequent thermolysis to NiO nanocrystals

• Published in: Journal of molecular liquids 2020-10, Vol.315, p.113756, Article 113756
• Main Authors: Hema, M.K., Karthik, C.S., Lokanath, N.K., Mallu, P., Zarrouk, Abdelkader, Salih, Kifah S.M., Warad, Ismail
• Format: Article
• Language: English
• Subjects: DFT; Ni(II) cluster; NiO; Tetranuclear; Thermolysis; XRD
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2020.113756

Under liquid-state vibration ultrasonic mode, the Ni4(O∩O)4(OCH3)4(OOH)4 complex [O∩O-bidentate ligand = 4,4,4-trifluoro-1-phenylbutane-1,3-dione] was synthesized from metal precursor and ligand in 10% H2O2/MeOH media, as a novel [Ni4(μ3-O)4] cubane cluster. The XRD-structure of the desired cluster was unraveled that each Ni(II) metal center possesses a distorted octahedral geometry. Monitored thermal treatment to the tetranuclear metal cluster in an open atmosphere afforded nanocrystalline rod-shaped nickel oxide. Moreover, CHN-EA, FT-IR, conductivity measurement, UV–Vis., EDX, SEM, TG/DTA, and PXRD have confirmed the structure of the new cluster and NiO nanocrystals. The XRD-lattice interactions were explored to evaluate their role via computational Hirshfeld surface analysis. The molecular docking of the cluster with SS-DNA was estimated and demonstrated. [Display omitted] •Under the mode of ultrasonic vibration cubane [Ni4(μ3-O)4] cluster was prepared.•The complex was characterized spectral, DFT, HSA and XRD analyses.•The DNA-binding and docking with the cluster were evaluated.•The thermolysis of the cluster revealed the formation of NiO nanocrystal rod.