Intramolecular Hydrogen Bonding in Methyl Lactate

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• 作者：Sidsel D. Schr酶der ; Jens H. Wallberg ; Jay A. Kroll ; Zeina Maroun ; Veronica Vaida ; Henrik G. Kjaergaard
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：September 17, 2015
• 年：2015
• 卷：119
• 期：37
• 页码：9692-9702
• 全文大小：527K
• ISSN：1520-5215

文摘

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 螖v_OH = 1鈥? 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.