NMR, FT-IR spectroscopic studies and molecular docking study of 4-acetoxyphenethyl acrylate

DİKMEN G., ALVER Ö.

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, cilt.16, sa.3, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 16 Sayı: 3
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1142/s0219633617500250
  • Dergi Adı: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: 4-acetoxyphenethyl acrylate, infrared and NMR spectra, molecular structure, DFT, molecular docking, 2-ACETOXYBENZOIC ACID, DFT CALCULATIONS, FORCE-FIELDS, NBO ANALYSIS, AUTODOCK, SPECTRA, RAMAN, HOMO, C-13, LUMO
  • Anadolu Üniversitesi Adresli: Evet

Özet

Conformational, structural, vibrational spectroscopic properties and nuclear magnetic chemical shift values of 4-acetoxyphenethyl acrylate (4APA) were investigated using spectroscopic and theoretical approaches including FT-IR and NMR spectroscopes and quantum chemical calculations. FT-IR spectroscopic measurement was carried out between 3500 cm(-1) - 1400 cm(-1). Geometric parameters, vibrational wavenumbers and nuclear magnetic chemical shift values were estimated using B3LYP hybrid density functional theory method with 6-311++G(d, p) basis set. H-1, C-13, APT and HETCOR NMR experiments of 4APA were obtained in DMSO solution. For a quantitative description of vibrational wavenumbers, total energy distribution (TED) values with scaled quantum mechanical (SQM) method were calculated. Moreover, molecular docking study of title molecule was theoretically carried out using Auto Dock Vina Program.