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Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy v.174, 2017년, pp.138 - 146   SCI SCIE
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Conformational equilibrium of phenylacetic acid and its halogenated analogues through theoretical studies, NMR and IR spectroscopy

Levandowski, Mariana N. (Departamento de Química, Universidade Estadual de Ponta Grossa/UEPG, Av. General Carlos Cavalcanti 4748, 84030–900 – ) ; Rozada, Thiago C. (Ponta Grossa, PR, Brazil ) ; Melo, Ulisses Z. (Departamento de Química, Universidade Estadual de Ponta Grossa/UEPG, Av. General Carlos Cavalcanti 4748, 84030–900 – ) ; Basso, Ernani A. (Ponta Grossa, PR, Brazil ) ; Fiorin, Barbara C. (Departamento de Química, Universidade Estadual de Maringá/UEM, Av. Colombo 5790, 87020–900 - Maringá, PR, Brazil ) ;
  • 초록  

    Abstract This paper presents a study on the conformational preferences of phenylacetic acid (PA) and its halogenated analogues (FPA, CPA, BPA). To clarify the effects that rule these molecules' behaviour, theoretical calculations were used, for both the isolated phase and solution, combined with nuclear magnetic resonance (NMR) and infrared (IR) spectroscopy. Most conformations of phenylacetic acid and its halogenated derivatives are stabilized through the hyperconjugative effect, which rules the conformational preference. NMR analyses showed that even with the variation in medium polarity, there was no significant change in the conformation population. Infrared spectroscopy showed similar results for all compounds under study. In most spectra, two bands were found through the carbonyl deconvolution, which is in accordance with the theoretical data. It was possible to prove that variation in the nature of the substituent in the ortho position had no significant influence on the conformational equilibrium. Highlights Conformational equilibrium of phenylacetic acid and its halogenated analogues (F, Cl and Br) were examined. Theoretical calculations in the isolated phase and in solution were performed. 1 J CH were measured in different solvents. Conformational preference is explained by the effect hyperconjugative. IR and 13 C NMR are consistent with the theoretical calculations. Graphical abstract [DISPLAY OMISSION]


  • 주제어

    Phenylacetic acid .   Conformational analysis .   Theoretical calculations .   Infrared spectroscopy .   NMR spectroscopy.  

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