Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy.
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Summary
A conformational study of ketoprofen was carried out by both density functional theory (DFT) calculations and Raman spectroscopy, finding nine different geometries found to correspond to energy minimum conformations but only one of them was experimentally detected in the condensed phase spectra.
- Type
- article
- Published
- 2006-01-03
- Cited by
- 89
- References
- 58
- Access
- Open access
- OpenAlex
- https://openalex.org/W16274946
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:27692832
Keywords
Economics
References
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- Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
- Statistical Optimization of Ketoprofen-Eudragit® S100 Coprecipitates to Obtain Controlled-Release Tablets
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- Ab initio studies of structural features not easily amenable to experiment. 38. Structural and conformational investigations of propanoic, 2‐methylpropanoic, and butanoic acid
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- A comparative study of ibuprofen and ketoprofen glass-forming liquids by molecular dynamics simulations.
- Mechanism of photoinduced decomposition of ketoprofen.
- Study of glass transition phenomena in the supercooled liquid phase of methocarbamol, acetaminophen and mephenesin
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- Solid-state characterization of amorphous and mesomorphous calcium ketoprofen.
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- In vitro and in vivo behavior of ketoprofen intercalated into layered double hydroxides
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- HF, MP2 and DFT calculations and spectroscopic study of the vibrational and conformational properties of N-diethylendiamine.
- LDI-MS examination of oxygen plasma modified polymer for designing tailored implant biointerfaces
- Enantioanalysis of S-Ketoprofen Using Enantioselective, Potentiometric Membrane Electrodes
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