Intramolecular Hydrogen Bonding in Methyl Lactate
作者： Sidsel D. Schrøder , Jens H. Wallberg , Jay A. Kroll , Zeina Maroun , Veronica Vaida
关键词: Methyl lactate 、 Intramolecular force 、 Spectroscopy 、 Natural bond orbital 、 Chemistry 、 Dipole 、 Physical chemistry 、 Conformational isomerism 、 Hydrogen bond 、 Photochemistry 、 Fourier transform infrared spectroscopy
摘要: The intramolecular hydrogen bonding in methyl lactate was studied with Fourier transform infrared (FTIR) spectroscopy, intracavity laser photoacoustic and cavity ring-down spectroscopy. Vapor phase spectra were recorded the ΔvOH = 1–4 OH-stretching regions, observed transitions compared theoretical results. Transition frequencies oscillator strengths obtained using a one-dimensional anharmonic local mode model potential energy dipole moment surfaces calculated at CCSD(T)-F12a/VDZ-F12 level. three most abundant conformers of all appear to possess an bond, hydroxyl group forming bond either carbonyl or ester oxygen. bonds investigated theoretically by analyses based on electron density topology, natural orbital analysis, visualization electrostatic energy.
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