Gálvez Oscar, Maté Belén, Martín-Llorente Beatriz, Herrero Víctor J, Escribano Rafael
Instituto de Estructura de la Materia, CSIC, Serrano 123, 28006 Madrid, Spain.
J Phys Chem A. 2009 Apr 9;113(14):3321-9. doi: 10.1021/jp810239r.
The solid phases of methanol were investigated using IR spectroscopy and numerical calculations with the SIESTA method. Improved spectra are reported of amorphous methanol at 90 K, and in particular of the alpha and beta phases at 130 and 165 K, respectively, with assignments of bands not previously measured. The main features of the spectra of each phase are discussed and compared. A study of spectral changes with temperature leads to the conclusion that the metastable phase previously reported might be a mixture of the two known stable phases. Such a mixture could explain all spectral features observed in this investigation. The theoretical calculations provide reasonable agreement with the experimental data for most of the parameters, but predict H-bondings stronger than those observed. Differences between the spectra of the alpha and beta phases are predicted with similar characteristics to the experimental results.
使用红外光谱法和基于SIESTA方法的数值计算对甲醇的固相进行了研究。报道了90K下非晶态甲醇的改进光谱，特别是分别在130K和165K下α相和β相的光谱，并对之前未测量的谱带进行了归属。讨论并比较了各相光谱的主要特征。对光谱随温度变化的研究得出结论，先前报道的亚稳相可能是两种已知稳定相的混合物。这样的混合物可以解释本研究中观察到的所有光谱特征。理论计算在大多数参数上与实验数据提供了合理的一致性，但预测的氢键比观察到的更强。预测α相和β相光谱之间的差异具有与实验结果相似的特征。
