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- Title
Synthesis, Molecular Structure and DFT Study of 2-( N-Benzoylbenzamido)pyridine-3-yl benzoate.
- Authors
Yüksektepe, Çiğdem; Kazak, Canan; Özdoğan, Cem; Güvenç, Ziya; Büyükgüngör, Orhan; Arslan, Figen; Odabaşoğlu, Mustafa
- Abstract
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 P222 and the crystal packing involves both hydrogen-bonding and C-H⋯π 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. Graphical Abstract: The new 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 P222 and the crystal packing involves both hydrogen-bonding and C-H⋯π interaction.[Figure not available: see fulltext.]
- Subjects
MOLECULAR structure; MOLECULAR biology; PYRIDINE; HETEROCYCLIC compounds; BENZOATES
- Publication
Journal of Chemical Crystallography, 2011, Vol 41, Issue 10, p1520
- ISSN
1074-1542
- Publication type
Article
- DOI
10.1007/s10870-011-0134-3