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