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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Intramolecular Hydrogen Bonding in Methyl Lactate
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Intramolecular Hydrogen Bonding in Methyl Lactate

机译：乳酸甲酯中的分子内氢键

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摘要

The intramolecular hydrogen bonding in methyl lactate was studied with Fourier transform infrared (FTIR) spectroscopy, intracavity laser photoacoustic spectroscopy, and cavity ring-down spectroscopy. Vapor phase spectra were recorded in the Delta v(OH) = 1-4 OH-stretching regions, and the observed OH-stretching transitions were compared with theoretical results. Transition frequencies and oscillator strengths were obtained using a one-dimensional anharmonic oscillator local mode model with potential energy and dipole moment surfaces calculated at the CCSD(T)-F12a/VDZ-F12 level. The three most abundant conformers of methyl lactate all appear to possess an intramolecular hydrogen bond, with the hydroxyl group forming a hydrogen bond with either the carbonyl or ester oxygen. The intramolecular hydrogen bonds were investigated theoretically by analyses based on electron density topology, natural bond orbital analysis, and visualization of the electrostatic potential energy.
机译：用傅里叶变换红外光谱（FTIR），腔内激光光声光谱和腔衰荡光谱研究了乳酸甲酯中的分子内氢键。在Δv（OH）= 1-4 OH-拉伸区域记录了气相相谱，并将观察到的OH-拉伸转变与理论结果进行了比较。使用一维非谐振荡器局部模式模型获得跃迁频率和振荡器强度，并在CCSD（T）-F12a / VDZ-F12级别计算势能和偶极矩表面。乳酸甲酯的三个最丰富的构象异构体似乎都具有分子内氢键，其中羟基与羰基或酯氧形成氢键。通过基于电子密度拓扑的分析，自然键轨道分析和静电势能的可视化，从理论上研究了分子内氢键。

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