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Synthesis, crystal structure investigation, spectroscopic characterizations and DFT computations on a novel 1-(2-chloro-4-phenylquinolin-3-yl)ethanone
- Source :
- Journal of Molecular Structure. 1122:134-145
- Publication Year :
- 2016
- Publisher :
- Elsevier BV, 2016.
-
Abstract
- The title compound 1-(2-chloro-4-phenylquinolin-3-yl)ethanone (CPQE) was synthesised effectively by chlorination of 3-acetyl-4-phenylquinolin-2(1H)-one (APQ) using POCl3 reagent. Structural and vibrational spectroscopic studies were performed by utilizing single crystal X-ray diffraction, FTIR and NMR spectral analysis along with DFT method utilizing GAUSSIAN′ 03 software. Veda program has been employed to perform a detailed interpretation of vibrational spectra. Mulliken population analyses on atomic charges, MEP, HOMO-LUMO, NBO, Global chemical reactivity descriptors and thermodynamic properties have been examined by (DFT/B3LYP) method with the 6-311G(d,p) basis set level.
- Subjects :
- education.field_of_study
010405 organic chemistry
Organic Chemistry
Population
Quinoline
Crystal structure
010402 general chemistry
01 natural sciences
0104 chemical sciences
Analytical Chemistry
Inorganic Chemistry
chemistry.chemical_compound
chemistry
Computational chemistry
Reagent
education
Spectroscopy
Single crystal
Basis set
Natural bond orbital
Subjects
Details
- ISSN :
- 00222860
- Volume :
- 1122
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Structure
- Accession number :
- edsair.doi...........b5528890b455d44f7553a34dd7bd9799