Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

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Oueslati Y., Kansiz S., DEGE N., de la Torre Paredes C., Llopis-Lorente A., Martinez-Manez R., ...Daha Fazla

JOURNAL OF MOLECULAR MODELING, cilt.28, sa.3, 2022 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 28 Sayı: 3
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1007/s00894-022-05047-5
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Biotechnology Research Abstracts, CAB Abstracts, EMBASE, MEDLINE, Veterinary Science Database
  • Anahtar Kelimeler: Triphosphate, X-ray diffraction, Density functional theory, Hirshfeld surface, Spectroscopy, Cytotoxicity assays, NONLINEAR-OPTICAL PROPERTIES, HYBRID COMPOUND, INTERMOLECULAR INTERACTIONS, CRYSTALLOGRAPHIC STRUCTURE, ANTIMALARIAL EVALUATION, BIOLOGICAL EVALUATION, DIELECTRIC-PROPERTIES, VIBRATIONAL-SPECTRA, AB-INITIO, FT-IR
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

A novel organic-inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula-(C10H15N2)(2)H3P3O10 has been obtained by low speed of evaporation of a mixture of an alcoholic solution of 1-phenylpiperazine and triphosphoric acid H5P3O10 at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N-(HO)-O-center dot center dot center dot, O-(HO)-O-center dot center dot center dot, and C-(HO)-O-center dot center dot center dot hydrogen bonds, building up a three-dimensional packing. Powder X-ray diffraction analysis is acquired to confirm the purity of the product. The nature and the proportion of intermolecular interactions were investigated by Hirshfeld surface analysis. In order to support the experimental results, a density functional theory (DFT) calculation was performed, using the Becke-3-parameter-Lee-Yang-Parr (B3LYP) function with LANL2DZ basis set, and the data indicate much agreement between the experimental and the theoretical results. Thus, the physicochemical properties were studied employing a variety of techniques (FTIR, NMR, UV-visible, and photoluminescence). To get an insight of the possible employment of the present material in biology, cell viability assays were performed.