Isomerizational and conformational study of 3-fluorophenylamino-2-acetyl propenenitrile (FPAAPN)

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F15%3A43899598" target="_blank" >RIV/60461373:22340/15:43899598 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S0022286014012599" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0022286014012599</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2014.12.056" target="_blank" >10.1016/j.molstruc.2014.12.056</a>

Result language
angličtina
Original language name
Isomerizational and conformational study of 3-fluorophenylamino-2-acetyl propenenitrile (FPAAPN)
Original language description
The isomers and conformers of push-pull 3-fluorophenylamino-2-acetyl propenenitrile (FH4C6)-NH-CH=C(CN)(COCH3) (FPAAPN) have been studied experimentally by NMR and vibrational spectroscopy and theoretically by ab initio calculations at MP2 and DFT B3LYPlevels in various basis sets. The IR and Raman spectra of FPAAPN as a solid and as a solute in various solvents have been recorded. The NMR spectra were obtained in chloroform, acetone, acetonitrile and dimethylsulfoxide at room temperature. FPAAPN was prepared as a pure Z-isomer with an intramolecular hydrogen bond. According to the NMR spectra in chloroform the studied compound exists as a single ZZa entity. On the other hand, in more polar solvents the isomerization process occured and an additionalEZa confomer was detected. The influence of the environment polarity on this conformational equilibrium is discussed with respect to the SCRF solvent effect calculations using IEFPCM model. The observed IR and Raman bands were compared wi
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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