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2-巯基乙醇和 1,2-乙二硫醇的泛音光谱。

Overtone spectra of 2-mercaptoethanol and 1,2-ethanedithiol.

机构信息

Department of Chemistry, University of Otago, P.O. Box 56, Dunedin, New Zealand.

出版信息

J Phys Chem A. 2010 Dec 9;114(48):12692-700. doi: 10.1021/jp9112798. Epub 2010 Nov 10.

Abstract

Vibrational spectra of vapor-phase 1,2-ethanedithiol and 2-mercaptoethanol were recorded to investigate weak intramolecular interactions. The spectra were recorded with conventional absorption spectroscopy and laser photoacoustic spectroscopy in the 2000-11,000 cm(-1) region. The room temperature spectra of each molecule are complicated by contributions from several conformers. Anharmonic oscillator local-mode calculations of the OH- and SH-stretching transitions have been performed to facilitate assignment of the different conformers in the spectra. We observe evidence of hydrogen-bond-like interactions from OH to S, but not from SH to O or S. The OH to S intramolecular interaction in 2-mercaptoethanol is weak and comparable to that found in the OH to O interaction in ethylene glycol.

摘要

气相 1,2-乙二硫醇和 2-巯基乙醇的振动光谱被记录下来,以研究弱的分子内相互作用。在 2000-11000 cm(-1) 区域,用传统吸收光谱和激光光声光谱记录了光谱。每个分子的室温光谱都受到几种构象的贡献的复杂化。进行了 OH 和 SH 伸缩跃迁的非谐振荡器局部模式计算,以有助于在光谱中分配不同的构象。我们观察到 OH 到 S 的氢键样相互作用的证据,但 OH 到 O 或 S 的则没有。2-巯基乙醇中 OH 到 S 的分子内相互作用较弱,与乙二醇中 OH 到 O 的相互作用相当。

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