1- 吡喃羧酸的实验和理论 FTIR 和 FT-Raman 光谱分析。
Experimental and theoretical FTIR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid.
机构信息
Department of Mechatronics Engineering, HFT Technology Faculty, Celal Bayar University, 45400 Turgutlu, Manisa, Turkey.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Oct;114:509-19. doi: 10.1016/j.saa.2013.05.086. Epub 2013 Jun 4.
The title molecule 1-pyrenecarboxylic acid (1PCA) has been characterized by FTIR, FT-Raman, NMR and UV-Vis spectral analyses. The molecular geometry, harmonic vibrational modes, the corresponding wavenumbers and IR intensities of 1PCA were calculated by DFT method with 6-311G(d,p) basis set. The assignments of the fundamentals were proposed on the basis of total energy distribution (TED) calculations. The calculated (13)C and (1)H NMR chemical shifts using gauge including atomic orbitals (GIAOs) approach are in good agreement with the observed chemical shifts. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. Using TD-DFT method, the electronic transitions have been compared with the experimental wavelengths. The molecular electrostatic potential map was used for prediction of possible hydrogen and oxygen bonding sites 1PCA molecule.
标题分子 1-并苯羧酸（1PCA）已通过 FTIR、FT-Raman、NMR 和 UV-Vis 光谱分析进行了表征。通过使用 6-311G(d,p)基组的 DFT 方法，计算了 1PCA 的分子几何形状、谐波振动模式、相应的波数和 IR 强度。根据总能量分布（TED）计算提出了基频的分配。使用包含原子轨道的量规（GIAOs）方法计算的（13）C 和（1）H NMR 化学位移与观察到的化学位移吻合良好。计算了标题分子的极化率和一阶超极化率，并对其进行了解释。使用 TD-DFT 方法，将电子跃迁与实验波长进行了比较。分子静电势图用于预测 1PCA 分子可能的氢键和氧键合位点。
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