Department of Chemistry, University of Colorado Boulder, Boulder, Colorado 80309, United States.
Cooperative Institute for Research in Environmental Sciences, University of Colorado Boulder, UCB 216, Boulder, Colorado 80309, United States.
J Phys Chem A. 2021 Jan 14;125(1):218-229. doi: 10.1021/acs.jpca.0c09341. Epub 2020 Dec 30.
Lactic acid, a relevant molecule in biology and the environment, is an α-hydroxy acid with a high propensity to form hydrogen bonds, both internally and to other hydrogen-bond-accepting molecules. This work includes the novel recording of infrared spectra of gas-phase lactic acid using Fourier transform infrared spectroscopy, and the vibrational absorption features of lactic acid are assigned with the aid of computationally simulated vibrational spectra with anharmonic corrections. Theoretical chemistry methods are used to relate intramolecular hydrogen-bond strengths to the relative stability of lactic acid conformers. The formation of hydrogen-bonded lactic acid dimers and 1:1 water complexes is investigated by simulated vibrational spectra and calculated thermodynamic parameters for the lactic acid monomer and dimer and its water complex in the gas phase. The results of this study are discussed in the context of environmental chemistry with an emphasis on indoor environments.
乳酸是生物学和环境中一种相关的分子，是一种具有高形成氢键倾向的α-羟基酸，无论是在分子内部还是与其他氢键接受分子之间。这项工作包括使用傅里叶变换红外光谱仪对气相乳酸进行新型红外光谱记录，并借助具有非谐校正的计算模拟振动光谱对乳酸的振动吸收特征进行分配。理论化学方法用于将分子内氢键强度与乳酸构象体的相对稳定性联系起来。通过模拟振动光谱和气相中乳酸单体和二聚体及其水配合物的计算热力学参数，研究了氢键结合的乳酸二聚体和 1:1 水配合物的形成。这项研究的结果在环境化学背景下进行了讨论，重点是室内环境。
