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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Analysis on the Fundamental and Overtone OH Stretching Spectra of Several Simple Acids and Alcohols
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Theoretical Analysis on the Fundamental and Overtone OH Stretching Spectra of Several Simple Acids and Alcohols

机译：几种简单酸和醇的基本和泛音OH拉伸光谱的理论分析

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摘要

We calculated the fundamental and overtone OH stretching vibrational spectra for the following alcohols and acids-methanol, ethanol, 1-propanol, 2-propanol, tert-butyl alcohol, 2,2,2-trifluoroethanol, acetic acid, trifluoroacetic acid, and nitric acid-under the local mode model. We obtained the potential energy surface (PES) and the dipole moment function (DMF) by hybrid density functional theory method and performed vibrational calculation using the grid variational method. The theoretical results were in good agreement with the experimental observations. It was found that the molecular shape, such as the rotational conformation, is very important in the description of the OH stretching vibrational spectra. For alcohols with rotational conformers, such as ethanol, 1-propanol, and 2-propanol, we found that the isomer with the alkyl group in the trans position of the vibrating OH bond has a larger transition energy and a slightly stronger absorption intensity. We analyzed the first and second derivative terms of the DMF of these molecules to obtain insight on the difference in the absorption intensities. In addition, for the fundamental spectra, we investigated the difference between the local and normal mode vibrational calculation results.
机译：我们计算了以下醇和酸的基本和泛音OH拉伸振动谱-甲醇，乙醇，1-丙醇，2-丙醇，叔丁醇，2,2,2-三氟乙醇，乙酸，三氟乙酸和硝酸酸-在本地模式模型下。我们通过混合密度泛函理论方法获得了势能面（PES）和偶极矩函数（DMF），并使用网格变分法进行了振动计算。理论结果与实验结果吻合良好。已经发现，分子形状如旋转构象在OH拉伸振动光谱的描述中非常重要。对于具有旋转构象的醇，例如乙醇，1-丙醇和2-丙醇，我们发现在振动的OH键的反式位置带有烷基的异构体具有较大的跃迁能和稍强的吸收强度。我们分析了这些分子的DMF的一阶和二阶导数项，以了解吸收强度的差异。此外，对于基本谱，我们研究了局部和正常模式振动计算结果之间的差异。

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