Crystal structure, experimental and DFT of (Z)-4-((4-fluorophenyl)amino)pent-3-en-2-one

Jeeva P., Barathi D., Prabakaran K., Seenivasa Perumal M., ATAÇ A., KÖSE E.

Asian Journal of Chemistry, cilt.33, sa.7, ss.1638-1644, 2021 (Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 33 Sayı: 7
  • Basım Tarihi: 2021
  • Doi Numarası: 10.14233/ajchem.2021.23259
  • Dergi Adı: Asian Journal of Chemistry
  • Derginin Tarandığı İndeksler: Scopus, Aquatic Science & Fisheries Abstracts (ASFA), Biotechnology Research Abstracts, Chemical Abstracts Core, Index Islamicus
  • Sayfa Sayıları: ss.1638-1644
  • Anahtar Kelimeler: Density functional theory, Electron density mapping, Fukui analysis, NBO, Non-covalent interaction
  • Manisa Celal Bayar Üniversitesi Adresli: Evet

Özet

Single crystals of a organic compound, (Z)-4-((4-fluorophenyl)amino)pent-3-en-2-one (4FPA) were grown by the slow evaporation technique and characterized by X-ray diffraction and FT-IR spectra. The normal mode frequencies, intensities and the corresponding vibrational assignments were calculated using the GAUSSIAN 09W set of quantum chemistry codes at the DFT/B3LYP levels of theory using the 6-31+G(d,p) basis set. The Fourier transform infrared spectrum was obtained for the title molecule at room temperature. Reactivity features were determined based on global descriptors, electron density mapping and Fukui analysis to reveal the electrophilic and nucleophilic coordination of them. The thermodynamic and intramolecular interactions were also investigated. The non-covalent interaction mapped by reduced density gradient method reveals possible methyl (CH3) influence on the ring and NH groups with their reactivity and nonlinear optical properties of 4FPA were found by first-order hyperpolarizability.