Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 May 15;109:79-89. doi: 10.1016/j.saa.2013.01.100. Epub 2013 Feb 21.
3-Acetylcoumarin (3AC) was synthesised by a Knoevenagel reaction. Conformational analysis using the B3LYP method was also carried out to determine the most stable conformation of the compound. FTIR and FT-Raman spectra of 3AC have been recorded in the range 4000-400 and 4000-100 cm(-1), respectively. (1)H and (13)C NMR spectra have also been recorded. The complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the experimental FTIR and FT-Raman data and quantum mechanical studies. The experimental vibrational frequencies were compared with the wavenumbers obtained theoretically from the DFT-B3LYP/B3PW91 gradient calculations employing the standard 6-31G(), high level 6-311++G() and cc-pVTZ basis sets for optimised geometry of the compound. The frontier molecular orbital energies of the compound are determined by DFT method.
3-乙酰基香豆素（3AC）通过Knoevenagel 反应合成。还使用 B3LYP 方法进行了构象分析，以确定化合物的最稳定构象。在 4000-400 和 4000-100 cm(-1) 范围内分别记录了 3AC 的 FTIR 和 FT-Raman 光谱。还记录了 (1)H 和 (13)C NMR 光谱。使用实验 FTIR 和 FT-Raman 数据和量子力学研究，对化合物的基本振动模式进行了完整的振动归属和分析。实验振动频率与从 DFT-B3LYP/B3PW91 梯度计算中理论上获得的波数进行了比较，该计算使用标准 6-31G()、高级 6-311++G() 和 cc-pVTZ 基组对化合物的优化几何结构进行了优化。通过 DFT 方法确定了化合物的前沿分子轨道能量。
