Synthesis, structural, spectral (FT-IR, H-1 and C-13 NMR and UV-Vis), NBO and first order hyperpolarizability analysis of N-(4-nitrophenyl)-2, 2-dibenzoylacetamide by density functional theory

YALÇIN Ş., CEYLAN Ü., Sarioglu A. O., SÖNMEZ M., AYGÜN M.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1098, ss.400-407, 2015 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1098
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.molstruc.2015.06.036
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.400-407
  • Anahtar Kelimeler: X-ray diffraction, Density functional theory, Quantum chemical calculations, Carboxamide, Characterization, CYCLIC OXALYL COMPOUNDS, MOLECULAR-STRUCTURE, CYCLIZATION REACTIONS, CONSTRUCTION, COMPLEXES, RAMAN, NLO
  • Dokuz Eylül Üniversitesi Adresli: Evet

Özet

The title compound, C22H16N2O5, was synthesized and characterized by experimental techniques (FT-IR, H-1 NMR, C-13 NMR, UV-Vis and X-Ray single crystal determination) and theoretical calculations. The molecular geometry, vibrational frequencies, molecular electrostatic potential (MEP), thermodynamic properties, the dipole moments, HOMO-LUMO energy has been calculated by using the Density Functional Theory (DFT) method with 6-311G(d,p) and 6-311++G(d,p) basis sets. H-1 and C-13 NMR chemical shifts show good agreement with experimental values. According to calculated results, the 6-311G(d,p) and 6-311++G(d,p) basis sets have showed similar results. The optimized geometry can well reproduce the crystal structure parameters. (C) 2015 Elsevier B.V. All rights reserved.