Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Molecular Docking, IR Spectroscopy and DFT Calculations of a Novel 2D Layered Hybrid Compound (C6H10N3O)(2)Cu2Cl6


Gharbi C., SERT Y., Cinar E. B., Boehme U., DEGE N., Ben Nasr C., ...Daha Fazla

JOURNAL OF CLUSTER SCIENCE, cilt.34, sa.3, ss.1423-1435, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 34 Sayı: 3
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1007/s10876-022-02314-6
  • Dergi Adı: JOURNAL OF CLUSTER SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Metadex, DIALNET, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.1423-1435
  • Anahtar Kelimeler: Hirshfeld surface, Electrical properties, Molecular docking, Drug-likeness, INTERMOLECULAR INTERACTIONS, MAGNETIC-PROPERTIES, OPTICAL-PROPERTIES, DRUG, DERIVATIVES, COMPLEXES, GEOMETRY, QSAR
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

The 2D hybrid compound bis(2-amino-4-methoxy-6-methylpyrimidinium) bis(mu(2)-chloro)-tetrachloro-di-copper(II), (C6H10N3O)(2)Cu2Cl6, is successfully synthesized by slow solvent evaporation at room temperature. Structural properties have been investigated through single-crystal X-ray diffraction and reveal that the structure contains a centrosymmetric hexachlorodicuprate group where each Cu atom is coordinated to four Cl atoms in a slightly distorted square planar geometry. There are short contacts between neighboring [Cu2Cl6](2-) dimer units. The crystalline building stability is ensured by N-HMIDLINE HORIZONTAL ELLIPSISCl and C-HMIDLINE HORIZONTAL ELLIPSISO hydrogen bonding as well as weak C-H center dot center dot center dot pi intermolecular interactions. From the infrared spectroscopy analysis, the functional groups were identified. Simultaneously, the electrical properties and Hirshfeld surface analyses were also elucidated. Furthermore, the molecular docking study of 2D hybrid compound bis(2-amino-4-methoxy-6-methylpyrimidinium) bis(2-chloro)-tetrachloro-di-copper(II) ligand with an HSP90/PDB: 5LRZ was performed by Autodock Vina. Additionally, drug-likeness and ADME properties and evaluations of the newly synthesized molecule were performed in detail. FT-IR was used to explore the modes of vibration of the different functional groups present in the studied compound.