Conformational equilibrium of phenylacetic acid and its halogenated analogues through theoretical studies, NMR and IR spectroscopy

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• 作者：Mariana N. Levandowski^a ; Thiago C. Rozada^a ; Ulisses Z. Melo^b ; Ernani A. Basso^b ; Barbara C. Fiorin^a ; ^{bcfiorin@uepg.br}
• 关键词：Phenylacetic acid ; Conformational analysis ; Theoretical calculations ; Infrared spectroscopy ; NMR spectroscopy
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2017
• 出版时间：5 March 2017
• 年：2017
• 卷：174
• 期：Complete
• 页码：138-146
• 全文大小：1390 K
• 卷排序：174

文摘

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. 1JCH were measured in different solvents. Conformational preference is explained by the effect hyperconjugative. IR and 13C NMR are consistent with the theoretical calculations.