Synthesis, crystal structure, Hirshfeld surface analyses, and DFT studies of (S)-2-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one

Khalilov A. N., Cisterna J., Cárdenas A., TÜZÜN B., ERKAN S., Gurbanov A. V., ...Daha Fazla

Journal of Molecular Structure, cilt.1313, 2024 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1313
  • Basım Tarihi: 2024
  • Doi Numarası: 10.1016/j.molstruc.2024.138652
  • Dergi Adı: Journal of Molecular Structure
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC
  • Anahtar Kelimeler: Energy framework, Hirshfeld surface analyses, Ketal, Topology, X-ray diffraction
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

An important finding is that the ketalization of 2‑bromo-3-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)-1-phenylprop-2-en-1-one in the presence of amine has been presented. The structure of obtained 2-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one is fully characterized by IR, MS, 1H, 13C NMR spectrometry, as well as X-ray diffractometry. Experimental spectrum values of the molecule were compared with experimental data. Optimized structures of the molecule were obtained on the B3LYP, HF, M062X methods and 6–31++G(d,p) basis set. Additionally, Hirshfeld surface analyses was performed in order to obtain information about the interactions in the crystal packing.