Synthesis, X-ray diffraction, Hirshfeld surface analysis, computational chemistry and molecular docking studies of two carbothioamide, 3-(4-chlorophenyl)-5-(thiophene-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide and 3-(4-methoxyphenyl)-5-(thiophene-2-yl)-4, 5-dihydro-1H-pyrazole-1-carbothioamide

UZUN S.

Molecular Crystals and Liquid Crystals, cilt.741, sa.1, ss.124-139, 2022 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 741 Sayı: 1
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1080/15421406.2022.2090055
  • Dergi Adı: Molecular Crystals and Liquid Crystals
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.124-139
  • Anahtar Kelimeler: density functional theory (DFT), Hirshfeld surface analysis, molecular docking, NLO, X-ray diffraction method
  • Samsun Üniversitesi Adresli: Evet

Özet

The target compounds, 3-(4-chlorophenyl)-5-(thiophene-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (I) and 3-(4-methoxyphenyl)-5-(thiophene-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (II) were synthesized and characterized by XRD, FT-IR and UV-Vis spectroscopies. The intermolecular interactions in the title compounds were examined using Hirshfeld topology analysis. The DFT/B3LYP/6–311G(d,p) method was chosen as the computational method for all theoretical calculations (FMOs, MEP, NLO, FF). Finally, molecular docking studies have also performed to investigate the binding patterns of the title compounds with PDB ID: 1X2J and obtained good insights on the possible interactions.