Department of Laser Studies, School of Physics, Madurai Kamaraj University, Madurai 625 021, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Dec;116:381-8. doi: 10.1016/j.saa.2013.07.043. Epub 2013 Jul 27.
Raman spectral measurements were carried out for binary liquid mixtures 4'fluoroacetophenone (4F) in different volume concentration ranges at a regular intervals of 0.1 in different solvents. The asymmetric Raman peak observed at 1685 cm(-1) (carbonyl stretching mode) in pure 4F confirms the presence of self association in 4F. The optimization was performed for monomer and dimer structures of 4F as well as 4F dimer with solvents using Gaussian 03 W package. Vibrational wavenumber calculation was performed for monomer and dimer structures of 4F to explain the experimentally observed Raman spectra. The carbonyl stretching mode is the more polar group and its interaction with the solvent molecule plays a vital role in determining the physical and chemical properties of the solute. Hence the observed variation in the peak position and linewidth of carbonyl stretching mode was analysed as a result of intermolecular interactions between the solute and the solvent molecules. Also, interaction energies were calculated to support the results obtained from Raman spectra.
拉曼光谱测量对二元液体混合物 4'氟苯乙酮（4F）在不同体积浓度范围，每隔 0.1 在不同溶剂进行。在纯 4F 中观察到的不对称拉曼峰在 1685 cm(-1)（羰基伸缩模式）证实了 4F 中存在自缔合。使用 Gaussian 03 W 包对 4F 的单体和二聚体结构以及 4F 二聚体与溶剂进行了优化。对 4F 的单体和二聚体结构进行了振动波数计算，以解释实验观察到的拉曼光谱。羰基伸缩模式是极性更强的基团，其与溶剂分子的相互作用在决定溶质的物理和化学性质方面起着至关重要的作用。因此，分析了羰基伸缩模式的峰位置和线宽的观察到的变化，作为溶质和溶剂分子之间的分子间相互作用的结果。此外，还计算了相互作用能来支持从拉曼光谱获得的结果。
