Mojica Elmer-Rico E, Vedad Jayson, Desamero Ruel Z B
Department of Chemistry and Physical Sciences, Pace University, One Pace Plaza, New York, NY 10029, United States.
Department of Chemistry, York College, Institute for Macromolecular Assemblies and the Graduate Center of the City University of New York, Jamaica, NY 11451, United States.
J Mol Struct. 2015 Aug 15;1094:203-209. doi: 10.1016/j.molstruc.2015.03.056.
In the present study, a comparative Raman vibrational analysis of alpha-cyano-4-hydroxycinnamic acid (4CHCA) and its derivative, alpha-cyano-3-hydroxycinnamic acid (3CHCA), was performed. The Raman spectra of the 4CHCA and 3CHCA in solid form were obtained and analyzed to determine differences between the two structurally similar derivatives. For comparison, the CHCA derivatives cyanocinnamic acid (CCA) and coumaric acid (CA) were also studied. The plausible vibrational assignments were made and matched with those obtained theoretically using density functional theory (DFT) based method employing a 6-31 g basis set. The computational wavenumbers obtained were in good agreement with the observed experimental results. This was the first reported Raman study of CCA, 3CHCA and 4CHCA.
在本研究中，对α-氰基-4-羟基肉桂酸（4CHCA）及其衍生物α-氰基-3-羟基肉桂酸（3CHCA）进行了拉曼振动对比分析。获得并分析了固态4CHCA和3CHCA的拉曼光谱，以确定这两种结构相似的衍生物之间的差异。为作比较，还研究了CHCA衍生物氰基肉桂酸（CCA）和香豆酸（CA）。进行了合理的振动归属，并与使用基于密度泛函理论（DFT）且采用6-31 g基组的方法理论上获得的结果相匹配。计算得到的波数与观察到的实验结果吻合良好。这是首次报道的关于CCA、3CHCA和4CHCA的拉曼研究。
