Synthesis, crystal structure, Hirshfeld surface and DFT studies of ([Cu(3-ptp)2(p-TS)2]) from decomposition of tosylhydrazone

• Published in: Journal of molecular structure 2018-10, Vol.1169, p.59-67
• Main Authors: Çınarlı, Murat, Ataol, Çiğdem Yüksektepe, Taş, Murat, Bati, Hümeyra
• Format: Article
• Language: English
• Subjects: Decomposition of tosylhydrazone; DFT; DNA bases; Hirshfeld surface; Metal complexes; NMR spectra; Single crystal structures
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2018.05.047

(3-ptp) and (p-TS) compounds are formed by decomposition of the tosylhydrazone ligand (LH). A mechanism for the decomposition of tosylhydrazone is proposed. The compounds formed by the decomposition coordinated to Cu(II) and its octahedral complex is formed. The single-crystal X-ray structure of the [Cu(3-ptp)2(p-TS)2] complex is reported by X-ray diffraction method and it is characterized by 1H NMR technique. The [Cu(3-ptp)2(p-TS)2] complex is monoclinic crystal system and P 21 space group and contains two molecules in the unit cell (Z = 2, a = 8.09750(10) Å, b = 24.1689(4) Å, c = 8.9547(2) Å, β = 98.4070(10)°). In addition to the experimental X-ray analysis of the complex, the molecular structure of the complex was studied theoretically by using DFT of the computational chemistry methods. The complex is optimized with the B3LYP/6–31G method. In addition, molecular electrostatic potential mapping and the global reactivity parameters were obtained and the interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine was investigated by using the ECT (electrophilicity-based charge transfer) method and ΔN (charge transfer). Hirshfeld surface of Cu(II) complex was investigated and the interaction energies between the molecules participating in the CH⋯O interactions in the complex structure were calculated by CE-HF energy model, and the energy values were found to be −212.01 and −73.07 kJ mol−1. •The structure of the metal complex Cu(II) was investigated by X-ray diffraction method and NMR spectra.•Hirshfeld surface analyses of the complex structure and the interaction energies between the molecules were studied.•The global reactivity parameters are calculated using DFT.•The interactions between the molecule with DNA bases are investigated.•The HOMO and LUMO levels of the molecule are investigated.