Synthesis, Molecular Structure and DFT Study of 2-(N-Benzoylbenzamido)pyridine-3-yl benzoate

YÜKSEKTEPE ATAOL Ç., Kazak C., ÖZDOĞAN C., GÜVENÇ Z. B., Buyukgungor O., Arslan F., ...Daha Fazla

JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, cilt.41, sa.10, ss.1520-1527, 2011 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 41 Sayı: 10
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1007/s10870-011-0134-3
  • Dergi Adı: JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1520-1527
  • Anahtar Kelimeler: Crystal structure, DFT calculation, Pyridylbenzoate, Benzoylaminopyridyne, CRYSTAL-STRUCTURE, DERIVATIVES, STABILITY, COMPLEXES, LIGANDS
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The biologically important 2-amino-3-hydroxypyridine reacts with benzoyl chloride to give 2-(N-benzoylbenzamido)pyridine-3-yl benzoate. This synthesized compound has been studied by elemental analysis, X-ray crystallography and also theoretically by density functional theory (DFT) framework with B3LYP/6-311++G(d, p) level of theory. The molecules of this compound crystallize in the orthorhombic space group of P2(1)2(1)2(1) and the crystal packing involves both hydrogen-bonding and C-Ha <-pi interaction. The vibrational normal modes of the molecular structure are investigated by ab initio method for both infrared intensities (IR) and for Raman activities. Furthermore, the corresponding assignments are discussed. Hydrogen and carbon atoms of the benzene rings are found to be highly active. Also, experimentally obtained IR spectrum is presented and compared with the available theoretical data. Experimentally and theoretically obtained IR spectrum are in good agreement.