Toumi I, Yazidi O, Jaidane N-E, Al Mogren M Mogren, Francisco J S, Hochlaf M
Laboratoire de Spectroscopie Atomique, Moléculaire et Applications-LSAMA, Université de Tunis El Manar, Tunis, Tunisia.
Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
J Chem Phys. 2016 Dec 28;145(24):244305. doi: 10.1063/1.4972415.
Ab initio studies on CH(OH) (x = 0-3) polyols are carried out to derive their structural and spectroscopic features. Several stereoisomers (both equilibrium structures and transition states) are found. Some are predicted here for the first time. We determined hence their geometrical parameters, vibrational frequencies, electronic excitation energies for the singlet manifold, and IR spectra. While the IR spectra for all polyols present similar shapes, their UV spectra exhibit however distinct band origin that are specific to each polyol and more interestingly to each diasteroisomer. Stereoelectronic effects are also noticed and discussed. It is suggested that UV spectroscopy is an efficient probe to experimentally identify polyols in mixtures involving polyols.
对CH(OH)（x = 0 - 3）多元醇进行了从头算研究，以推导其结构和光谱特征。发现了几种立体异构体（包括平衡结构和过渡态）。其中一些是首次在此预测。因此，我们确定了它们的几何参数、振动频率、单重态的电子激发能以及红外光谱。虽然所有多元醇的红外光谱呈现相似的形状，但其紫外光谱却表现出不同的谱带起源，这些起源对于每种多元醇以及更有趣的是对于每种非对映异构体都是特定的。还注意到并讨论了立体电子效应。建议紫外光谱是在涉及多元醇的混合物中通过实验鉴定多元醇的有效探针。
