X-ray, FT-Raman, FT-IR spectra and ab initio HF, DFT calculations of 2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl methacrylate

Karabacak M., ŞAHİN E., Cinar M., EROL İ., KURT M.

JOURNAL OF MOLECULAR STRUCTURE, cilt.886, ss.148-157, 2008 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 886
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.molstruc.2007.11.014
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.148-157
  • Anahtar Kelimeler: ab initio and DFT, 2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl methacrylate, crystal structure, FT-IR and FT-Raman spectrum, vibrational frequencies, DENSITY-FUNCTIONAL THEORY, AMINO ETHYLENE METHACRYLATE, HARTREE-FOCK CALCULATIONS, VIBRATIONAL-SPECTRA, MOLECULAR-STRUCTURE, FREQUENCIES
  • Atatürk Üniversitesi Adresli: Evet

Özet

Molecular structure of methacrylate monomer, 2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl methacrylate (IAOEMA) was determined by X-ray diffraction analysis. The molecule (IAOEMA) crystallizes in monoclinic, space group P2(1)/c (no: 14) with a = 11.927(5), b = 5.312(2), c = 17.278(6) angstrom, V = 1092.4(1) angstrom(3) and four molecules in the unit cell. In the structure, five-membered isoxazole ring is a planer; acetamide and acetate carbonyl bond lengths are 1.213(2) and 1.208(2) angstrom. Furthermore, FT-IR and FT-Raman spectra of the molecule were measured. The molecular geometry, vibrational frequencies, infrared intensities and Raman scattering activities of IAOEMA in the ground state have been calculated by using ab initio Hartree-Fock (HF) and density functional (B3LYP and B3PW91) methods with the 6-31G(d,p) and 6-311G(d,p) basis sets. The vibrational frequencies were calculated and scaled values have been compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. The optimized bond lengths and bond angles show the best agreement with the experimental results. (C) 2007 Elsevier B.V. All rights reserved.